2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C30H32Cl2IN3O4S — CID 132647560

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H32Cl2IN3O4S/c1-2-28(30(38)34-23-8-6-7-9-23)35(19-21-12-17-26(31)27(32)18-21)29(37)20-36(24-15-13-22(33)14-16-24)41(39,40)25-10-4-3-5-11-25/h3-5,10-18,23,28H,2,6-9,19-20H2,1H3,(H,34,38)
InChIKeyHZWGEIMBEODTNV-UHFFFAOYSA-N
MW728.48 g/mol
LogP6.66
Rot. Bonds11

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

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132647560) has the molecular formula C30H32Cl2IN3O4S and a molecular weight of 728.48 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132647560
Molecular FormulaC30H32Cl2IN3O4S
Molecular Weight728.48 g/mol
Exact Mass727.05
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H32Cl2IN3O4S/c1-2-28(30(38)34-23-8-6-7-9-23)35(19-21-12-17-26(31)27(32)18-21)29(37)20-36(24-15-13-22(33)14-16-24)41(39,40)25-10-4-3-5-11-25/h3-5,10-18,23,28H,2,6-9,19-20H2,1H3,(H,34,38)
InChIKeyHZWGEIMBEODTNV-UHFFFAOYSA-N
XLogP6.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.48
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(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
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132647557
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132645033
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100577004
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647559
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100576694
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641475
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062759
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132643536
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125094326
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640764

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132647560) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is HZWGEIMBEODTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2IN3O4S/c1-2-28(30(38)34-23-8-6-7-9-23)35(19-21-12-17-26(31)27(32)18-21)29(37)20-36(24-15-13-22(33)14-16-24)41(39,40)25-10-4-3-5-11-25/h3-5,10-18,23,28H,2,6-9,19-20H2,1H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 728.48 g/mol, XLogP of 6.66, 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)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132647560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).