5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide

C21H28N2O4S — CID 97185318

IUPAC5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H](C)CO)c2)cc1
InChIInChI=1S/C21H28N2O4S/c1-4-5-6-17-8-10-18(11-9-17)23-28(26,27)19-12-7-15(2)20(13-19)21(25)22-16(3)14-24/h7-13,16,23-24H,4-6,14H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyVFGGKRWFRXHTAW-INIZCTEOSA-N
MW404.53 g/mol
LogP3.25
Rot. Bonds9

About 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide

5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide (PubChem CID 97185318) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
PubChem CID97185318
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H](C)CO)c2)cc1
InChIInChI=1S/C21H28N2O4S/c1-4-5-6-17-8-10-18(11-9-17)23-28(26,27)19-12-7-15(2)20(13-19)21(25)22-16(3)14-24/h7-13,16,23-24H,4-6,14H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyVFGGKRWFRXHTAW-INIZCTEOSA-N
XLogP3.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide?
The IUPAC name of 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide (CID 97185318) is 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide?
The canonical SMILES for 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide is CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H](C)CO)c2)cc1.
What is the InChIKey of 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide?
The InChIKey is VFGGKRWFRXHTAW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-5-6-17-8-10-18(11-9-17)23-28(26,27)19-12-7-15(2)20(13-19)21(25)22-16(3)14-24/h7-13,16,23-24H,4-6,14H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide?
5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide has a molecular weight of 404.53 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 97185318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).