(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H35ClFN3O4S — CID 125059563

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H35ClFN3O4S/c1-22-28(32)14-9-15-29(22)36(41(39,40)27-12-7-4-8-13-27)21-30(37)35(20-24-16-18-25(33)19-17-24)23(2)31(38)34-26-10-5-3-6-11-26/h4,7-9,12-19,23,26H,3,5-6,10-11,20-21H2,1-2H3,(H,34,38)/t23-/m1/s1
InChIKeyQRUKHDACLCUYQZ-HSZRJFAPSA-N
MW600.16 g/mol
LogP5.85
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125059563) has the molecular formula C31H35ClFN3O4S and a molecular weight of 600.16 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125059563
Molecular FormulaC31H35ClFN3O4S
Molecular Weight600.16 g/mol
Exact Mass599.20
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H35ClFN3O4S/c1-22-28(32)14-9-15-29(22)36(41(39,40)27-12-7-4-8-13-27)21-30(37)35(20-24-16-18-25(33)19-17-24)23(2)31(38)34-26-10-5-3-6-11-26/h4,7-9,12-19,23,26H,3,5-6,10-11,20-21H2,1-2H3,(H,34,38)/t23-/m1/s1
InChIKeyQRUKHDACLCUYQZ-HSZRJFAPSA-N
XLogP5.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.16
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 125058969
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059598
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132641770
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125049885
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100515158
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050129
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638456
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631093
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176627
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132633003
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052337
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638460

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125059563) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is QRUKHDACLCUYQZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35ClFN3O4S/c1-22-28(32)14-9-15-29(22)36(41(39,40)27-12-7-4-8-13-27)21-30(37)35(20-24-16-18-25(33)19-17-24)23(2)31(38)34-26-10-5-3-6-11-26/h4,7-9,12-19,23,26H,3,5-6,10-11,20-21H2,1-2H3,(H,34,38)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 600.16 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125059563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).