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

C48H52ClF3N6O7S3 — CID 87125171

IUPAC4-[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
SMILESNCC(=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C48H52ClF3N6O7S3/c49-36-14-10-33(11-15-36)41-8-4-5-9-42(41)46(55-45(59)31-53)34-20-24-58(25-21-34)38-16-12-35(13-17-38)47(60)56-68(63,64)40-18-19-43(44(30-40)67(61,62)48(50,51)52)54-37(22-23-57-26-28-65-29-27-57)32-66-39-6-2-1-3-7-39/h1-19,30,34,37,46,54H,20-29,31-32,53H2,(H,55,59)(H,56,60)/t37?,46-/m1/s1
InChIKeyZTNPTZAHNNILDS-VKECHWSDSA-N
MW1013.63 g/mol
LogP7.75
Rot. Bonds18

About 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

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 (PubChem CID 87125171) has the molecular formula C48H52ClF3N6O7S3 and a molecular weight of 1013.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID87125171
Molecular FormulaC48H52ClF3N6O7S3
Molecular Weight1013.63 g/mol
Exact Mass1012.27
IUPAC Name4-[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
SMILESNCC(=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C48H52ClF3N6O7S3/c49-36-14-10-33(11-15-36)41-8-4-5-9-42(41)46(55-45(59)31-53)34-20-24-58(25-21-34)38-16-12-35(13-17-38)47(60)56-68(63,64)40-18-19-43(44(30-40)67(61,62)48(50,51)52)54-37(22-23-57-26-28-65-29-27-57)32-66-39-6-2-1-3-7-39/h1-19,30,34,37,46,54H,20-29,31-32,53H2,(H,55,59)(H,56,60)/t37?,46-/m1/s1
InChIKeyZTNPTZAHNNILDS-VKECHWSDSA-N
XLogP7.75
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.63
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 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-[[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
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
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
[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-[[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-[(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
2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 154199135
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-[[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-[ethyl(2-hydroxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC(=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is ZTNPTZAHNNILDS-VKECHWSDSA-N. The full InChI is InChI=1S/C48H52ClF3N6O7S3/c49-36-14-10-33(11-15-36)41-8-4-5-9-42(41)46(55-45(59)31-53)34-20-24-58(25-21-34)38-16-12-35(13-17-38)47(60)56-68(63,64)40-18-19-43(44(30-40)67(61,62)48(50,51)52)54-37(22-23-57-26-28-65-29-27-57)32-66-39-6-2-1-3-7-39/h1-19,30,34,37,46,54H,20-29,31-32,53H2,(H,55,59)(H,56,60)/t37?,46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1013.63 g/mol, XLogP of 7.75, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87125171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).