2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C25H30Cl3N3O4S — CID 132631008

IUPAC2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30Cl3N3O4S/c1-17(25(33)29-20-6-4-3-5-7-20)31(15-18-8-13-22(27)23(28)14-18)24(32)16-30(2)36(34,35)21-11-9-19(26)10-12-21/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,29,33)
InChIKeyASNQNVBAXYOSDA-UHFFFAOYSA-N
MW574.96 g/mol
LogP5.13
Rot. Bonds9

About 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132631008) has the molecular formula C25H30Cl3N3O4S and a molecular weight of 574.96 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132631008
Molecular FormulaC25H30Cl3N3O4S
Molecular Weight574.96 g/mol
Exact Mass573.10
IUPAC Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30Cl3N3O4S/c1-17(25(33)29-20-6-4-3-5-7-20)31(15-18-8-13-22(27)23(28)14-18)24(32)16-30(2)36(34,35)21-11-9-19(26)10-12-21/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,29,33)
InChIKeyASNQNVBAXYOSDA-UHFFFAOYSA-N
XLogP5.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 100500563
(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-cyclohexylpropanamide
CID 132622672
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132620648
(2S)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100703874
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide
CID 100580732
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
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132641825
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132641790
N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621611

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132631008) is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ASNQNVBAXYOSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3N3O4S/c1-17(25(33)29-20-6-4-3-5-7-20)31(15-18-8-13-22(27)23(28)14-18)24(32)16-30(2)36(34,35)21-11-9-19(26)10-12-21/h8-14,17,20H,3-7,15-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 574.96 g/mol, XLogP of 5.13, 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]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132631008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).