2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide

C26H28BrN3O4S — CID 1005944

IUPAC2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O4S/c1-4-19(3)28-26(32)23-10-5-6-11-24(23)29-25(31)17-30(21-9-7-8-20(27)16-21)35(33,34)22-14-12-18(2)13-15-22/h5-16,19H,4,17H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyCHOUJFQOJGBPDN-LJQANCHMSA-N
MW558.50 g/mol
LogP5.12
Rot. Bonds9

About 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide (PubChem CID 1005944) has the molecular formula C26H28BrN3O4S and a molecular weight of 558.50 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
PubChem CID1005944
Molecular FormulaC26H28BrN3O4S
Molecular Weight558.50 g/mol
Exact Mass557.10
IUPAC Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O4S/c1-4-19(3)28-26(32)23-10-5-6-11-24(23)29-25(31)17-30(21-9-7-8-20(27)16-21)35(33,34)22-14-12-18(2)13-15-22/h5-16,19H,4,17H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyCHOUJFQOJGBPDN-LJQANCHMSA-N
XLogP5.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126032018
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 126117050
N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126119056
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1210649
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 126319908
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 982939
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 982937
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126185703

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide?
The IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide (CID 1005944) is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide?
The canonical SMILES for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide?
The InChIKey is CHOUJFQOJGBPDN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28BrN3O4S/c1-4-19(3)28-26(32)23-10-5-6-11-24(23)29-25(31)17-30(21-9-7-8-20(27)16-21)35(33,34)22-14-12-18(2)13-15-22/h5-16,19H,4,17H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1.
What are the key properties of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide?
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide has a molecular weight of 558.50 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide is sourced from PubChem (CID 1005944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).