N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide

C28H33N3O6S — CID 94855055

IUPACN-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33N3O6S/c1-6-20(3)29-28(33)23-9-7-8-10-24(23)30-27(32)18-31(25-16-13-21(36-4)17-26(25)37-5)38(34,35)22-14-11-19(2)12-15-22/h7-17,20H,6,18H2,1-5H3,(H,29,33)(H,30,32)/t20-/m1/s1
InChIKeyQSPBIOGJMDGQRO-HXUWFJFHSA-N
MW539.65 g/mol
LogP4.37
Rot. Bonds11

About N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide

N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (PubChem CID 94855055) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
PubChem CID94855055
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC NameN-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33N3O6S/c1-6-20(3)29-28(33)23-9-7-8-10-24(23)30-27(32)18-31(25-16-13-21(36-4)17-26(25)37-5)38(34,35)22-14-11-19(2)12-15-22/h7-17,20H,6,18H2,1-5H3,(H,29,33)(H,30,32)/t20-/m1/s1
InChIKeyQSPBIOGJMDGQRO-HXUWFJFHSA-N
XLogP4.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide with MolForge

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126122626
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126119056
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1005944
N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
CID 126121734
2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126415339

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (CID 94855055) is N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The InChIKey is QSPBIOGJMDGQRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-6-20(3)29-28(33)23-9-7-8-10-24(23)30-27(32)18-31(25-16-13-21(36-4)17-26(25)37-5)38(34,35)22-14-11-19(2)12-15-22/h7-17,20H,6,18H2,1-5H3,(H,29,33)(H,30,32)/t20-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide has a molecular weight of 539.65 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is sourced from PubChem (CID 94855055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).