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

C26H28ClN3O4S — CID 126119056

IUPACN-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-4-19(3)28-26(32)21-9-5-7-11-23(21)29-25(31)17-30(24-12-8-6-10-22(24)27)35(33,34)20-15-13-18(2)14-16-20/h5-16,19H,4,17H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyCIICCYBTARZLSC-LJQANCHMSA-N
MW514.05 g/mol
LogP5.01
Rot. Bonds9

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

N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (PubChem CID 126119056) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
PubChem CID126119056
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC NameN-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-4-19(3)28-26(32)21-9-5-7-11-23(21)29-25(31)17-30(24-12-8-6-10-22(24)27)35(33,34)20-15-13-18(2)14-16-20/h5-16,19H,4,17H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyCIICCYBTARZLSC-LJQANCHMSA-N
XLogP5.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317744
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126128084
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126031687
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126414906
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1005944
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126119507
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (CID 126119056) is N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The InChIKey is CIICCYBTARZLSC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-4-19(3)28-26(32)21-9-5-7-11-23(21)29-25(31)17-30(24-12-8-6-10-22(24)27)35(33,34)20-15-13-18(2)14-16-20/h5-16,19H,4,17H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide has a molecular weight of 514.05 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is sourced from PubChem (CID 126119056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).