2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C30H36ClN3O6S — CID 132750713

IUPAC2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O6S/c1-6-26(30(36)32-21(2)3)33(19-22-12-15-24(39-4)16-13-22)29(35)20-34(27-18-23(31)14-17-28(27)40-5)41(37,38)25-10-8-7-9-11-25/h7-18,21,26H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyYPUVFSKGLROEFD-UHFFFAOYSA-N
MW602.15 g/mol
LogP4.88
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132750713) has the molecular formula C30H36ClN3O6S and a molecular weight of 602.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132750713
Molecular FormulaC30H36ClN3O6S
Molecular Weight602.15 g/mol
Exact Mass601.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O6S/c1-6-26(30(36)32-21(2)3)33(19-22-12-15-24(39-4)16-13-22)29(35)20-34(27-18-23(31)14-17-28(27)40-5)41(37,38)25-10-8-7-9-11-25/h7-18,21,26H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyYPUVFSKGLROEFD-UHFFFAOYSA-N
XLogP4.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.15
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132753161
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640392
(2S)-2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730306
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125094869
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132696955
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092153
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750280
2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132690839
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125086510
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125103332
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132750222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132750713) is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is YPUVFSKGLROEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O6S/c1-6-26(30(36)32-21(2)3)33(19-22-12-15-24(39-4)16-13-22)29(35)20-34(27-18-23(31)14-17-28(27)40-5)41(37,38)25-10-8-7-9-11-25/h7-18,21,26H,6,19-20H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 602.15 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132750713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).