N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C19H19N3O5S — CID 43069476

IUPACN-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H19N3O5S/c1-12-5-4-6-14(18(23)22-9-2-3-10-22)17(12)21-28(25,26)13-7-8-15-16(11-13)27-19(24)20-15/h4-8,11,21H,2-3,9-10H2,1H3,(H,20,24)
InChIKeyZBQPQDSTNVKIOB-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.47
Rot. Bonds4

About N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 43069476) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID43069476
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCc1cccc(C(=O)N2CCCC2)c1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H19N3O5S/c1-12-5-4-6-14(18(23)22-9-2-3-10-22)17(12)21-28(25,26)13-7-8-15-16(11-13)27-19(24)20-15/h4-8,11,21H,2-3,9-10H2,1H3,(H,20,24)
InChIKeyZBQPQDSTNVKIOB-UHFFFAOYSA-N
XLogP2.47
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069430
4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 43069459
2,3,5,6-tetramethyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069442
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
4-chloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 39837850
ethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
CID 94109831
2,3,4-trifluoro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069416
N-(3-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 24686498
N-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzamide
CID 134055659
dimethyl 2-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 43069411
N-cyclopropyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzamide
CID 46680383
N-[2-(azetidine-1-carbonyl)phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 24658991

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 43069476) is N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is Cc1cccc(C(=O)N2CCCC2)c1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ZBQPQDSTNVKIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12-5-4-6-14(18(23)22-9-2-3-10-22)17(12)21-28(25,26)13-7-8-15-16(11-13)27-19(24)20-15/h4-8,11,21H,2-3,9-10H2,1H3,(H,20,24).
What are the key properties of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 401.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 43069476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).