2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C30H36ClN3O5S — CID 132747184

IUPAC2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-27(30(36)32-19-22(2)3)33(20-23-15-17-24(39-4)18-16-23)29(35)21-34(28-14-10-9-13-26(28)31)40(37,38)25-11-7-6-8-12-25/h6-18,22,27H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyHVGSMEABBDEPEM-UHFFFAOYSA-N
MW586.15 g/mol
LogP5.12
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132747184) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132747184
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-27(30(36)32-19-22(2)3)33(20-23-15-17-24(39-4)18-16-23)29(35)21-34(28-14-10-9-13-26(28)31)40(37,38)25-11-7-6-8-12-25/h6-18,22,27H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyHVGSMEABBDEPEM-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)-2,3-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753865
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132747378
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100503644
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100503996
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753879
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506131
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100503426
2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749189
(2R)-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100504041
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747243
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132684639
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132747184) is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is HVGSMEABBDEPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-5-27(30(36)32-19-22(2)3)33(20-23-15-17-24(39-4)18-16-23)29(35)21-34(28-14-10-9-13-26(28)31)40(37,38)25-11-7-6-8-12-25/h6-18,22,27H,5,19-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)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)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132747184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).