2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C30H36ClN3O5S — CID 132747243

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-28(30(36)32-19-22(2)3)33(20-23-11-9-10-14-27(23)31)29(35)21-34(24-15-17-25(39-4)18-16-24)40(37,38)26-12-7-6-8-13-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyXDZJKVBAQUKEHA-UHFFFAOYSA-N
MW586.15 g/mol
LogP5.12
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132747243) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132747243
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-28(30(36)32-19-22(2)3)33(20-23-11-9-10-14-27(23)31)29(35)21-34(24-15-17-25(39-4)18-16-24)40(37,38)26-12-7-6-8-13-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyXDZJKVBAQUKEHA-UHFFFAOYSA-N
XLogP5.12
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743918
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132750179
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125071050
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753901
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100566868
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125077913
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085609
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085610
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753394
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753879
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125081483
2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132689459

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132747243) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is XDZJKVBAQUKEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-5-28(30(36)32-19-22(2)3)33(20-23-11-9-10-14-27(23)31)29(35)21-34(24-15-17-25(39-4)18-16-24)40(37,38)26-12-7-6-8-13-26/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 586.15 g/mol, XLogP of 5.12, 13 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-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132747243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).