N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide

C18H17ClN2O5S — CID 20927565

IUPACN-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl
InChIInChI=1S/C18H17ClN2O5S/c1-11-3-4-12(9-14(11)19)20-17(22)7-8-27(24,25)13-5-6-15-16(10-13)26-18(23)21(15)2/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)
InChIKeyGVMGQEGFMHINFT-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.90
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide

N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide (PubChem CID 20927565) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
PubChem CID20927565
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl
InChIInChI=1S/C18H17ClN2O5S/c1-11-3-4-12(9-14(11)19)20-17(22)7-8-27(24,25)13-5-6-15-16(10-13)26-18(23)21(15)2/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)
InChIKeyGVMGQEGFMHINFT-UHFFFAOYSA-N
XLogP2.90
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927576
methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate
CID 20927598
3-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
CID 17310097
N-(3-chlorophenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
CID 126458383
N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927548
N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927594
6-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92886971
N-(3-chloro-4-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683329
N-(4-chloro-3-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 70124119
N-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfamoyl]phenyl]propanamide
CID 46346366
N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55481048
N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 38112974

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide (CID 20927565) is N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide is Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
The InChIKey is GVMGQEGFMHINFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-11-3-4-12(9-14(11)19)20-17(22)7-8-27(24,25)13-5-6-15-16(10-13)26-18(23)21(15)2/h3-6,9-10H,7-8H2,1-2H3,(H,20,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide has a molecular weight of 408.86 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20927565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).