N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide

C17H18ClFN2O4S — CID 97260195

IUPACN-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)cc1NS(C)(=O)=O
InChIInChI=1S/C17H18ClFN2O4S/c1-10-3-4-12(8-15(10)21-26(2,24)25)17(23)20-16(9-22)11-5-6-13(18)14(19)7-11/h3-8,16,21-22H,9H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyPKPWZUJSCOFGES-INIZCTEOSA-N
MW400.86 g/mol
LogP2.62
Rot. Bonds6

About N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide

N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide (PubChem CID 97260195) has the molecular formula C17H18ClFN2O4S and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide
PubChem CID97260195
Molecular FormulaC17H18ClFN2O4S
Molecular Weight400.86 g/mol
Exact Mass400.07
IUPAC NameN-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)cc1NS(C)(=O)=O
InChIInChI=1S/C17H18ClFN2O4S/c1-10-3-4-12(8-15(10)21-26(2,24)25)17(23)20-16(9-22)11-5-6-13(18)14(19)7-11/h3-8,16,21-22H,9H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyPKPWZUJSCOFGES-INIZCTEOSA-N
XLogP2.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 99699618
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
3-(methanesulfonamido)-4-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 36614257
N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 97259860
2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119225437
4-chloro-3-(methanesulfonamido)-N-(3-methyl-1-phenylbutyl)benzamide
CID 49018159
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-fluoropyridine-4-carboxamide
CID 86800518
N-[1-(2,4-dimethylphenyl)propyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 132656308
N-(5-chloro-2-methylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41453282
3-(methanesulfonamido)-N-[(2R)-1-methoxypropan-2-yl]-4-methylbenzamide
CID 41448762
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide?
The IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide (CID 97260195) is N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide?
The InChIKey is PKPWZUJSCOFGES-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClFN2O4S/c1-10-3-4-12(8-15(10)21-26(2,24)25)17(23)20-16(9-22)11-5-6-13(18)14(19)7-11/h3-8,16,21-22H,9H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide?
N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide has a molecular weight of 400.86 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methanesulfonamido)-4-methylbenzamide is sourced from PubChem (CID 97260195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).