4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide

C46H51ClF3N5O4S3 — CID 170584221

IUPAC4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide
SMILESCN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(Cc4cc(CN)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1SC(F)(F)F
InChIInChI=1S/C46H51ClF3N5O4S3/c1-54(25-26-56)22-21-38(31-60-40-5-3-2-4-6-40)52-43-18-16-41(29-44(43)61-46(48,49)50)62(58,59)53-45(57)35-10-14-39(15-11-35)55-23-19-32(20-24-55)27-36-28-33(30-51)7-17-42(36)34-8-12-37(47)13-9-34/h2-18,28-29,32,38,52,56H,19-27,30-31,51H2,1H3,(H,53,57)
InChIKeyMBMMEXBPZRJEFO-UHFFFAOYSA-N
MW926.59 g/mol
LogP9.54
Rot. Bonds19

About 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide

4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide (PubChem CID 170584221) has the molecular formula C46H51ClF3N5O4S3 and a molecular weight of 926.59 g/mol. Its IUPAC name is 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide
PubChem CID170584221
Molecular FormulaC46H51ClF3N5O4S3
Molecular Weight926.59 g/mol
Exact Mass925.27
IUPAC Name4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide
SMILESCN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(Cc4cc(CN)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1SC(F)(F)F
InChIInChI=1S/C46H51ClF3N5O4S3/c1-54(25-26-56)22-21-38(31-60-40-5-3-2-4-6-40)52-43-18-16-41(29-44(43)61-46(48,49)50)62(58,59)53-45(57)35-10-14-39(15-11-35)55-23-19-32(20-24-55)27-36-28-33(30-51)7-17-42(36)34-8-12-37(47)13-9-34/h2-18,28-29,32,38,52,56H,19-27,30-31,51H2,1H3,(H,53,57)
InChIKeyMBMMEXBPZRJEFO-UHFFFAOYSA-N
XLogP9.54
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.59
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
CID 170583752
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069329
2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
CID 131976184
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 166933613
1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid
CID 170329648
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
5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
CID 131976395
2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 135328967
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[[2-(hydroxyamino)-2-oxoethyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25224676
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 46228957
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide (CID 170584221) is 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide is CN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(Cc4cc(CN)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1SC(F)(F)F.
What is the InChIKey of 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide?
The InChIKey is MBMMEXBPZRJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClF3N5O4S3/c1-54(25-26-56)22-21-38(31-60-40-5-3-2-4-6-40)52-43-18-16-41(29-44(43)61-46(48,49)50)62(58,59)53-45(57)35-10-14-39(15-11-35)55-23-19-32(20-24-55)27-36-28-33(30-51)7-17-42(36)34-8-12-37(47)13-9-34/h2-18,28-29,32,38,52,56H,19-27,30-31,51H2,1H3,(H,53,57).
What are the key properties of 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide?
4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide has a molecular weight of 926.59 g/mol, XLogP of 9.54, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(aminomethyl)-2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 170584221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).