methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate

C50H60ClF3N8O9S3 — CID 146248814

IUPACmethyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate
SMILESCOC(=O)N=S1(=O)CCN(CC[C@H](C)Nc2ccc(S(=O)(=O)NC(O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C50H60ClF3N8O9S3/c1-33(15-18-60-23-25-72(65,26-24-60)59-48(64)70-4)57-43-12-10-40(29-45(43)73(66,67)50(52,53)54)74(68,69)58-47(63)41-11-9-38(28-44(41)71-39-27-35-14-17-55-46(35)56-31-39)62-21-19-61(20-22-62)32-36-13-16-49(2,3)30-42(36)34-5-7-37(51)8-6-34/h5-12,14,17,27-29,31,33,47,57-58,63H,13,15-16,18-26,30,32H2,1-4H3,(H,55,56)/t33-,47?/m0/s1
InChIKeyMYLRFPHPOYPBKU-GSZZCICOSA-N
MW1105.72 g/mol
LogP8.80
Rot. Bonds16

About methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate

methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate (PubChem CID 146248814) has the molecular formula C50H60ClF3N8O9S3 and a molecular weight of 1105.72 g/mol. Its IUPAC name is methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate
PubChem CID146248814
Molecular FormulaC50H60ClF3N8O9S3
Molecular Weight1105.72 g/mol
Exact Mass1104.33
IUPAC Namemethyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate
SMILESCOC(=O)N=S1(=O)CCN(CC[C@H](C)Nc2ccc(S(=O)(=O)NC(O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C50H60ClF3N8O9S3/c1-33(15-18-60-23-25-72(65,26-24-60)59-48(64)70-4)57-43-12-10-40(29-45(43)73(66,67)50(52,53)54)74(68,69)58-47(63)41-11-9-38(28-44(41)71-39-27-35-14-17-55-46(35)56-31-39)62-21-19-61(20-22-62)32-36-13-16-49(2,3)30-42(36)34-5-7-37(51)8-6-34/h5-12,14,17,27-29,31,33,47,57-58,63H,13,15-16,18-26,30,32H2,1-4H3,(H,55,56)/t33-,47?/m0/s1
InChIKeyMYLRFPHPOYPBKU-GSZZCICOSA-N
XLogP8.80
TPSA215.93 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.72
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate with MolForge

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Related Compounds

methyl N-[4-[(3S)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate
CID 146248894
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171057788
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 170329913
N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide
CID 169177767
N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 161130827
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 146248840
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 170329280
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 146248868
5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide
CID 157028924
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-2-methyl-3-[1-(2-methylpropanoylimino)-1-oxo-1,4-thiazinan-4-yl]propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 161031259
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 146248921

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?
The IUPAC name of methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate (CID 146248814) is methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate.
What is the SMILES notation for methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?
The canonical SMILES for methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate is COC(=O)N=S1(=O)CCN(CC[C@H](C)Nc2ccc(S(=O)(=O)NC(O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?
The InChIKey is MYLRFPHPOYPBKU-GSZZCICOSA-N. The full InChI is InChI=1S/C50H60ClF3N8O9S3/c1-33(15-18-60-23-25-72(65,26-24-60)59-48(64)70-4)57-43-12-10-40(29-45(43)73(66,67)50(52,53)54)74(68,69)58-47(63)41-11-9-38(28-44(41)71-39-27-35-14-17-55-46(35)56-31-39)62-21-19-61(20-22-62)32-36-13-16-49(2,3)30-42(36)34-5-7-37(51)8-6-34/h5-12,14,17,27-29,31,33,47,57-58,63H,13,15-16,18-26,30,32H2,1-4H3,(H,55,56)/t33-,47?/m0/s1.
What are the key properties of methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?
methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate has a molecular weight of 1105.72 g/mol, XLogP of 8.80, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3S)-3-[4-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate is sourced from PubChem (CID 146248814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).