N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C16H12N2O4S — CID 31397830

IUPACN-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C16H12N2O4S/c1-3-11-5-4-6-12(9-11)17-23(20,21)13-7-8-14-15(10-13)22-16(19)18(14)2/h1,4-10,17H,2H3
InChIKeyMJGQGBPDQANSMK-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.91
Rot. Bonds3

About N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 31397830) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID31397830
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC NameN-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C16H12N2O4S/c1-3-11-5-4-6-12(9-11)17-23(20,21)13-7-8-14-15(10-13)22-16(19)18(14)2/h1,4-10,17H,2H3
InChIKeyMJGQGBPDQANSMK-UHFFFAOYSA-N
XLogP1.91
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713122
N-(4-tert-butylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713117
1,3-dimethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-5-sulfonamide
CID 20962052
N,N-diethyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzamide
CID 30713736
N-(4-chloro-3-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 70124119
3-methyl-N-(2-methyl-4-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110756901
3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 20962046
N-(1,3-benzoxazol-6-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110728965
N-(1H-indol-6-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110730877
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713260
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfamoyl]benzoic acid
CID 110779478
N-(3-cyanophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49368704

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 31397830) is N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is C#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is MJGQGBPDQANSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-3-11-5-4-6-12(9-11)17-23(20,21)13-7-8-14-15(10-13)22-16(19)18(14)2/h1,4-10,17H,2H3.
What are the key properties of N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 328.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 31397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).