2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

C26H35Cl2N3O4S — CID 132740158

IUPAC2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H35Cl2N3O4S/c1-5-19(3)29-26(33)24(6-2)31(18-21-22(27)14-10-15-23(21)28)25(32)16-11-17-30(4)36(34,35)20-12-8-7-9-13-20/h7-10,12-15,19,24H,5-6,11,16-18H2,1-4H3,(H,29,33)
InChIKeyVAZYWXFGAIHUKE-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.12
Rot. Bonds13

About 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132740158) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132740158
Molecular FormulaC26H35Cl2N3O4S
Molecular Weight556.56 g/mol
Exact Mass555.17
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H35Cl2N3O4S/c1-5-19(3)29-26(33)24(6-2)31(18-21-22(27)14-10-15-23(21)28)25(32)16-11-17-30(4)36(34,35)20-12-8-7-9-13-20/h7-10,12-15,19,24H,5-6,11,16-18H2,1-4H3,(H,29,33)
InChIKeyVAZYWXFGAIHUKE-UHFFFAOYSA-N
XLogP5.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100741732
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100724340
4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133154128
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100685869
4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132684573
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741257
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125106388
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736251
4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100515477
4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100515473
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 125097241
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204451

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132740158) is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is VAZYWXFGAIHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-5-19(3)29-26(33)24(6-2)31(18-21-22(27)14-10-15-23(21)28)25(32)16-11-17-30(4)36(34,35)20-12-8-7-9-13-20/h7-10,12-15,19,24H,5-6,11,16-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 556.56 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132740158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).