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

C25H31ClFN3O4S — CID 132622672

IUPAC2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClFN3O4S/c1-18(25(32)28-22-6-4-3-5-7-22)30(16-19-8-12-21(27)13-9-19)24(31)17-29(2)35(33,34)23-14-10-20(26)11-15-23/h8-15,18,22H,3-7,16-17H2,1-2H3,(H,28,32)
InChIKeyIUPQCJINGYOHDA-UHFFFAOYSA-N
MW524.06 g/mol
LogP3.97
Rot. Bonds9

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

2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132622672) has the molecular formula C25H31ClFN3O4S and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132622672
Molecular FormulaC25H31ClFN3O4S
Molecular Weight524.06 g/mol
Exact Mass523.17
IUPAC Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClFN3O4S/c1-18(25(32)28-22-6-4-3-5-7-22)30(16-19-8-12-21(27)13-9-19)24(31)17-29(2)35(33,34)23-14-10-20(26)11-15-23/h8-15,18,22H,3-7,16-17H2,1-2H3,(H,28,32)
InChIKeyIUPQCJINGYOHDA-UHFFFAOYSA-N
XLogP3.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.97
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-cyclopentylpropanamide
CID 132620648
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-cyclohexylpropanamide
CID 100570442
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125056671
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
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677564
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 132627602
N-cyclopentyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132617520
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132610793
(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-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548166

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132622672) is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)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-cyclohexylpropanamide?
The InChIKey is IUPQCJINGYOHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O4S/c1-18(25(32)28-22-6-4-3-5-7-22)30(16-19-8-12-21(27)13-9-19)24(31)17-29(2)35(33,34)23-14-10-20(26)11-15-23/h8-15,18,22H,3-7,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 524.06 g/mol, XLogP of 3.97, 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-cyclohexylpropanamide is sourced from PubChem (CID 132622672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).