2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide

C20H25ClN2O4S — CID 97017563

IUPAC2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](CCO)c2ccccc2)c1
InChIInChI=1S/C20H25ClN2O4S/c1-14(2)23(3)28(26,27)16-9-10-18(21)17(13-16)20(25)22-19(11-12-24)15-7-5-4-6-8-15/h4-10,13-14,19,24H,11-12H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyIBLDHDHEJZDTCP-IBGZPJMESA-N
MW424.95 g/mol
LogP3.22
Rot. Bonds8

About 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide

2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 97017563) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
PubChem CID97017563
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](CCO)c2ccccc2)c1
InChIInChI=1S/C20H25ClN2O4S/c1-14(2)23(3)28(26,27)16-9-10-18(21)17(13-16)20(25)22-19(11-12-24)15-7-5-4-6-8-15/h4-10,13-14,19,24H,11-12H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyIBLDHDHEJZDTCP-IBGZPJMESA-N
XLogP3.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(3-methyl-1-phenylbutyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55371507
2-chloro-N-[2-(dimethylamino)-1-phenylethyl]-5-methylsulfonylbenzamide
CID 78819751
methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994276
2-chloro-N-(3-hydroxypropyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 78854298
2-chloro-5-(dimethylsulfamoyl)-N-[(R)-phenyl(pyridin-4-yl)methyl]benzamide
CID 25393397
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 51286285
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
N-(2-amino-2-oxo-1-phenylethyl)-5-[benzyl(methyl)sulfamoyl]-2-chlorobenzamide
CID 17425706
2-chloro-N-[2-(2-methoxyphenoxy)ethyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 46558858
2-chloro-N-ethyl-N-(2-hydroxyethyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 78855605
5-bromo-2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103772690
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 97017563) is 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide is CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](CCO)c2ccccc2)c1.
What is the InChIKey of 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
The InChIKey is IBLDHDHEJZDTCP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-14(2)23(3)28(26,27)16-9-10-18(21)17(13-16)20(25)22-19(11-12-24)15-7-5-4-6-8-15/h4-10,13-14,19,24H,11-12H2,1-3H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide?
2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 424.95 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 97017563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).