N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide

C26H28FN3O4S — CID 126118603

IUPACN-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28FN3O4S/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-/m0/s1
InChIKeyFRIFWXNRPKYWFI-IBGZPJMESA-N
MW497.59 g/mol
LogP4.50
Rot. Bonds9

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

N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (PubChem CID 126118603) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
PubChem CID126118603
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28FN3O4S/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-/m0/s1
InChIKeyFRIFWXNRPKYWFI-IBGZPJMESA-N
XLogP4.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
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-[(2R)-butan-2-yl]benzamide
CID 1317744
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126128084
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (CID 126118603) is N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The InChIKey is FRIFWXNRPKYWFI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28FN3O4S/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-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide has a molecular weight of 497.59 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is sourced from PubChem (CID 126118603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).