4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C38H50F3N5O5S3 — CID 176788270

IUPAC4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(C)(C)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C38H50F3N5O5S3/c1-28(2)45-24-22-44(23-25-45)19-16-30(27-52-32-8-6-5-7-9-32)42-34-15-14-33(26-35(34)53(48,49)38(39,40)41)54(50,51)43-36(47)29-10-12-31(13-11-29)46-20-17-37(3,4)18-21-46/h5-15,26,28,30,42H,16-25,27H2,1-4H3,(H,43,47)/t30-/m1/s1
InChIKeyNDDJBEGVBNQFMQ-SSEXGKCCSA-N
MW810.04 g/mol
LogP6.71
Rot. Bonds14

About 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 176788270) has the molecular formula C38H50F3N5O5S3 and a molecular weight of 810.04 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID176788270
Molecular FormulaC38H50F3N5O5S3
Molecular Weight810.04 g/mol
Exact Mass809.29
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(C)(C)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C38H50F3N5O5S3/c1-28(2)45-24-22-44(23-25-45)19-16-30(27-52-32-8-6-5-7-9-32)42-34-15-14-33(26-35(34)53(48,49)38(39,40)41)54(50,51)43-36(47)29-10-12-31(13-11-29)46-20-17-37(3,4)18-21-46/h5-15,26,28,30,42H,16-25,27H2,1-4H3,(H,43,47)/t30-/m1/s1
InChIKeyNDDJBEGVBNQFMQ-SSEXGKCCSA-N
XLogP6.71
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 165175705
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
N-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 168776385
4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 155238936
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170330197
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-(3-propan-2-ylazetidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788413
methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate
CID 155473089
4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 155484652
4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170584469
[1-[3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-ylidene]methylphosphonic acid
CID 155100958
N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide
CID 172546512

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 176788270) is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(C)(C)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is NDDJBEGVBNQFMQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H50F3N5O5S3/c1-28(2)45-24-22-44(23-25-45)19-16-30(27-52-32-8-6-5-7-9-32)42-34-15-14-33(26-35(34)53(48,49)38(39,40)41)54(50,51)43-36(47)29-10-12-31(13-11-29)46-20-17-37(3,4)18-21-46/h5-15,26,28,30,42H,16-25,27H2,1-4H3,(H,43,47)/t30-/m1/s1.
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 810.04 g/mol, XLogP of 6.71, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 176788270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).