2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C31H34Cl3N3O4S — CID 132643558

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34Cl3N3O4S/c1-2-29(31(39)35-23-12-5-3-6-13-23)36(20-22-11-9-10-16-26(22)32)30(38)21-37(24-17-18-27(33)28(34)19-24)42(40,41)25-14-7-4-8-15-25/h4,7-11,14-19,23,29H,2-3,5-6,12-13,20-21H2,1H3,(H,35,39)
InChIKeyABORAFJUJFLYDL-UHFFFAOYSA-N
MW651.06 g/mol
LogP7.10
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132643558) has the molecular formula C31H34Cl3N3O4S and a molecular weight of 651.06 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132643558
Molecular FormulaC31H34Cl3N3O4S
Molecular Weight651.06 g/mol
Exact Mass649.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34Cl3N3O4S/c1-2-29(31(39)35-23-12-5-3-6-13-23)36(20-22-11-9-10-16-26(22)32)30(38)21-37(24-17-18-27(33)28(34)19-24)42(40,41)25-14-7-4-8-15-25/h4,7-11,14-19,23,29H,2-3,5-6,12-13,20-21H2,1H3,(H,35,39)
InChIKeyABORAFJUJFLYDL-UHFFFAOYSA-N
XLogP7.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.06
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645476
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100549777
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636028
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100550099
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100577004
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641475
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640764
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100570663
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100578900
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642744
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569993
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132643558) is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ABORAFJUJFLYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N3O4S/c1-2-29(31(39)35-23-12-5-3-6-13-23)36(20-22-11-9-10-16-26(22)32)30(38)21-37(24-17-18-27(33)28(34)19-24)42(40,41)25-14-7-4-8-15-25/h4,7-11,14-19,23,29H,2-3,5-6,12-13,20-21H2,1H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 651.06 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132643558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).