2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C25H30Cl3N3O4S — CID 132630971

IUPAC2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H30Cl3N3O4S/c1-3-23(25(33)29-19-8-4-5-9-19)30(15-17-11-12-21(27)22(28)13-17)24(32)16-31(36(2,34)35)20-10-6-7-18(26)14-20/h6-7,10-14,19,23H,3-5,8-9,15-16H2,1-2H3,(H,29,33)
InChIKeyOUIDIRDWHKYLOW-UHFFFAOYSA-N
MW574.96 g/mol
LogP5.28
Rot. Bonds10

About 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132630971) has the molecular formula C25H30Cl3N3O4S and a molecular weight of 574.96 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132630971
Molecular FormulaC25H30Cl3N3O4S
Molecular Weight574.96 g/mol
Exact Mass573.10
IUPAC Name2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H30Cl3N3O4S/c1-3-23(25(33)29-19-8-4-5-9-19)30(15-17-11-12-21(27)22(28)13-17)24(32)16-31(36(2,34)35)20-10-6-7-18(26)14-20/h6-7,10-14,19,23H,3-5,8-9,15-16H2,1-2H3,(H,29,33)
InChIKeyOUIDIRDWHKYLOW-UHFFFAOYSA-N
XLogP5.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.96
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558202
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628668
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100578666
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645442
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579034
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 132632906
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100578440
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125050252
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132645033
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100590234
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633490
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132630971) is 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is OUIDIRDWHKYLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3N3O4S/c1-3-23(25(33)29-19-8-4-5-9-19)30(15-17-11-12-21(27)22(28)13-17)24(32)16-31(36(2,34)35)20-10-6-7-18(26)14-20/h6-7,10-14,19,23H,3-5,8-9,15-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 574.96 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132630971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).