4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C46H48ClF3N4O7S3 — CID 123604850

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C46H48ClF3N4O7S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-64(59,60)39-18-19-42(43(30-39)63(57,58)46(48,49)50)51-36(22-23-53-26-28-61-29-27-53)31-62-38-6-2-1-3-7-38/h1-19,30,33,36,44,51,55H,20-29,31H2,(H,52,56)
InChIKeyOFDAVDOQYGEDHJ-UHFFFAOYSA-N
MW957.56 g/mol
LogP8.66
Rot. Bonds16

About 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 123604850) has the molecular formula C46H48ClF3N4O7S3 and a molecular weight of 957.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID123604850
Molecular FormulaC46H48ClF3N4O7S3
Molecular Weight957.56 g/mol
Exact Mass956.23
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C46H48ClF3N4O7S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-64(59,60)39-18-19-42(43(30-39)63(57,58)46(48,49)50)51-36(22-23-53-26-28-61-29-27-53)31-62-38-6-2-1-3-7-38/h1-19,30,33,36,44,51,55H,20-29,31H2,(H,52,56)
InChIKeyOFDAVDOQYGEDHJ-UHFFFAOYSA-N
XLogP8.66
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.56
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407
4-[4-[(R)-[(2-aminoacetyl)amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125171
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170329869
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[3-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123783199
methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
CID 170329536
methyl 6-[3-[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
CID 170329547
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125314
tert-butyl 6-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170329716
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[ethyl(2-hydroxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125265
[1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate
CID 123708323
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 174696347
tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 173012086

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 123604850) is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is OFDAVDOQYGEDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48ClF3N4O7S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-64(59,60)39-18-19-42(43(30-39)63(57,58)46(48,49)50)51-36(22-23-53-26-28-61-29-27-53)31-62-38-6-2-1-3-7-38/h1-19,30,33,36,44,51,55H,20-29,31H2,(H,52,56).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 957.56 g/mol, XLogP of 8.66, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 123604850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).