N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

C27H28N6O4S — CID 25177651

IUPACN-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(-c2ccccc2)cc1)n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C27H28N6O4S/c1-18(2)25(27(35)30-22-12-8-20(9-13-22)19-6-4-3-5-7-19)33-17-23(31-32-33)16-29-26(34)21-10-14-24(15-11-21)38(28,36)37/h3-15,17-18,25H,16H2,1-2H3,(H,29,34)(H,30,35)(H2,28,36,37)/t25-/m0/s1
InChIKeyHYEADWSWGBLORG-VWLOTQADSA-N
MW532.63 g/mol
LogP3.36
Rot. Bonds9

About N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 25177651) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
PubChem CID25177651
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC NameN-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(-c2ccccc2)cc1)n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C27H28N6O4S/c1-18(2)25(27(35)30-22-12-8-20(9-13-22)19-6-4-3-5-7-19)33-17-23(31-32-33)16-29-26(34)21-10-14-24(15-11-21)38(28,36)37/h3-15,17-18,25H,16H2,1-2H3,(H,29,34)(H,30,35)(H2,28,36,37)/t25-/m0/s1
InChIKeyHYEADWSWGBLORG-VWLOTQADSA-N
XLogP3.36
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177568
N-[[1-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59621002
N-[[1-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177403
3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
CID 59552511
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
N-[(2S,3S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]benzamide
CID 9034859
N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide
CID 138052169
2-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 164613992
(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 126549640
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 68763581
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-4-phenylbenzamide
CID 2162899
N-[[1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177728

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (CID 25177651) is N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is CC(C)[C@@H](C(=O)Nc1ccc(-c2ccccc2)cc1)n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is HYEADWSWGBLORG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-18(2)25(27(35)30-22-12-8-20(9-13-22)19-6-4-3-5-7-19)33-17-23(31-32-33)16-29-26(34)21-10-14-24(15-11-21)38(28,36)37/h3-15,17-18,25H,16H2,1-2H3,(H,29,34)(H,30,35)(H2,28,36,37)/t25-/m0/s1.
What are the key properties of N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 532.63 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 25177651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).