2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

C35H37Cl2N3O5S — CID 132759154

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-4-25(3)38-35(42)33(5-2)39(23-26-16-21-31(36)32(37)22-26)34(41)24-40(46(43,44)30-14-10-7-11-15-30)27-17-19-29(20-18-27)45-28-12-8-6-9-13-28/h6-22,25,33H,4-5,23-24H2,1-3H3,(H,38,42)
InChIKeyJDAPXOJDDAERIF-UHFFFAOYSA-N
MW682.67 g/mol
LogP7.70
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132759154) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132759154
Molecular FormulaC35H37Cl2N3O5S
Molecular Weight682.67 g/mol
Exact Mass681.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-4-25(3)38-35(42)33(5-2)39(23-26-16-21-31(36)32(37)22-26)34(41)24-40(46(43,44)30-14-10-7-11-15-30)27-17-19-29(20-18-27)45-28-12-8-6-9-13-28/h6-22,25,33H,4-5,23-24H2,1-3H3,(H,38,42)
InChIKeyJDAPXOJDDAERIF-UHFFFAOYSA-N
XLogP7.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 100733177
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125085653
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754683
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125071069
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100729835
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100705783
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125098394
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755854
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-butan-2-ylbutanamide
CID 132752750
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125093696
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753950
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100727067

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132759154) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is JDAPXOJDDAERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-4-25(3)38-35(42)33(5-2)39(23-26-16-21-31(36)32(37)22-26)34(41)24-40(46(43,44)30-14-10-7-11-15-30)27-17-19-29(20-18-27)45-28-12-8-6-9-13-28/h6-22,25,33H,4-5,23-24H2,1-3H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 682.67 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132759154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).