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

C49H58ClN9O9S2 — CID 146248894

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)benzoyl]sulfamoyl]-2-nitroanilino]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)benzoyl]sulfamoyl]-2-nitroanilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate (PubChem CID 146248894) has the molecular formula C49H58ClN9O9S2 and a molecular weight of 1016.64 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)benzoyl]sulfamoyl]-2-nitroanilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146248894
• Molecular Formula: C49H58ClN9O9S2
• Molecular Weight: 1016.64 g/mol
• Exact Mass: 1015.35
• IUPAC Name: 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
• SMILES: 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)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C49H58ClN9O9S2/c1-33(15-18-56-23-25-69(64,26-24-56)55-48(61)67-4)53-43-12-10-40(29-44(43)59(62)63)70(65,66)54-47(60)41-11-9-38(28-45(41)68-39-27-35-14-17-51-46(35)52-31-39)58-21-19-57(20-22-58)32-36-13-16-49(2,3)30-42(36)34-5-7-37(50)8-6-34/h5-12,14,17,27-29,31,33,53H,13,15-16,18-26,30,32H2,1-4H3,(H,51,52)(H,54,60)/t33-/m0/s1
• InChIKey: VFYLBXHZFXEMSA-XIFFEERXSA-N
• XLogP: 8.56
• TPSA: 221.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.64
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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)benzoyl]sulfamoyl]-2-nitroanilino]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)benzoyl]sulfamoyl]-2-nitroanilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate (CID 146248894) 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)benzoyl]sulfamoyl]-2-nitroanilino]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)benzoyl]sulfamoyl]-2-nitroanilino]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)benzoyl]sulfamoyl]-2-nitroanilino]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)cc2[N+](=O)[O-])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)benzoyl]sulfamoyl]-2-nitroanilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?

The InChIKey is VFYLBXHZFXEMSA-XIFFEERXSA-N. The full InChI is InChI=1S/C49H58ClN9O9S2/c1-33(15-18-56-23-25-69(64,26-24-56)55-48(61)67-4)53-43-12-10-40(29-44(43)59(62)63)70(65,66)54-47(60)41-11-9-38(28-45(41)68-39-27-35-14-17-51-46(35)52-31-39)58-21-19-57(20-22-58)32-36-13-16-49(2,3)30-42(36)34-5-7-37(50)8-6-34/h5-12,14,17,27-29,31,33,53H,13,15-16,18-26,30,32H2,1-4H3,(H,51,52)(H,54,60)/t33-/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)benzoyl]sulfamoyl]-2-nitroanilino]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)benzoyl]sulfamoyl]-2-nitroanilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate has a molecular weight of 1016.64 g/mol, XLogP of 8.56, 15 rotatable bonds, 3 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)benzoyl]sulfamoyl]-2-nitroanilino]butyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate is sourced from PubChem (CID 146248894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).