2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

C24H29ClFN3O4S — CID 132620648

IUPAC2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClFN3O4S/c1-17(24(31)27-21-5-3-4-6-21)29(15-18-7-11-20(26)12-8-18)23(30)16-28(2)34(32,33)22-13-9-19(25)10-14-22/h7-14,17,21H,3-6,15-16H2,1-2H3,(H,27,31)
InChIKeyXHVQWDOKRPFDHE-UHFFFAOYSA-N
MW510.03 g/mol
LogP3.58
Rot. Bonds9

About 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132620648) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132620648
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClFN3O4S/c1-17(24(31)27-21-5-3-4-6-21)29(15-18-7-11-20(26)12-8-18)23(30)16-28(2)34(32,33)22-13-9-19(25)10-14-22/h7-14,17,21H,3-6,15-16H2,1-2H3,(H,27,31)
InChIKeyXHVQWDOKRPFDHE-UHFFFAOYSA-N
XLogP3.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132622672
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125056671
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-cyclohexylpropanamide
CID 100570442
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677564
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631008
(2S)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100621229
N-cyclopentyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132617520
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 132627602
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100574220
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058943
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062026
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132610793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132620648) is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is XHVQWDOKRPFDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-17(24(31)27-21-5-3-4-6-21)29(15-18-7-11-20(26)12-8-18)23(30)16-28(2)34(32,33)22-13-9-19(25)10-14-22/h7-14,17,21H,3-6,15-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 510.03 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132620648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).