N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

C29H31Cl4N3O4S — CID 132758183

IUPACN-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H31Cl4N3O4S/c1-3-5-16-34-29(38)27(4-2)35(18-24-25(32)10-7-11-26(24)33)28(37)19-36(22-9-6-8-21(31)17-22)41(39,40)23-14-12-20(30)13-15-23/h6-15,17,27H,3-5,16,18-19H2,1-2H3,(H,34,38)
InChIKeyJBHNOPKXJCKPTC-UHFFFAOYSA-N
MW659.46 g/mol
LogP7.22
Rot. Bonds13

About N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132758183) has the molecular formula C29H31Cl4N3O4S and a molecular weight of 659.46 g/mol. Its IUPAC name is N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
PubChem CID132758183
Molecular FormulaC29H31Cl4N3O4S
Molecular Weight659.46 g/mol
Exact Mass657.08
IUPAC NameN-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H31Cl4N3O4S/c1-3-5-16-34-29(38)27(4-2)35(18-24-25(32)10-7-11-26(24)33)28(37)19-36(22-9-6-8-21(31)17-22)41(39,40)23-14-12-20(30)13-15-23/h6-15,17,27H,3-5,16,18-19H2,1-2H3,(H,34,38)
InChIKeyJBHNOPKXJCKPTC-UHFFFAOYSA-N
XLogP7.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.46
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132757658
N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207524
N-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132757655
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207521
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132694917
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204372
(2S)-N-butyl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100702263
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132758006
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132757046
(2R)-N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100636490
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560393
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125073855

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 132758183) is N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is JBHNOPKXJCKPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl4N3O4S/c1-3-5-16-34-29(38)27(4-2)35(18-24-25(32)10-7-11-26(24)33)28(37)19-36(22-9-6-8-21(31)17-22)41(39,40)23-14-12-20(30)13-15-23/h6-15,17,27H,3-5,16,18-19H2,1-2H3,(H,34,38).
What are the key properties of N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 659.46 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).