2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide

C18H19N3O4S — CID 110405075

IUPAC2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)cc2o1
InChIInChI=1S/C18H19N3O4S/c22-18-20-16-8-7-15(11-17(16)25-18)26(23,24)19-12-13-3-5-14(6-4-13)21-9-1-2-10-21/h3-8,11,19H,1-2,9-10,12H2,(H,20,22)
InChIKeyDNEHQGCYNXIGKM-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.20
Rot. Bonds5

About 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide

2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 110405075) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID110405075
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)cc2o1
InChIInChI=1S/C18H19N3O4S/c22-18-20-16-8-7-15(11-17(16)25-18)26(23,24)19-12-13-3-5-14(6-4-13)21-9-1-2-10-21/h3-8,11,19H,1-2,9-10,12H2,(H,20,22)
InChIKeyDNEHQGCYNXIGKM-UHFFFAOYSA-N
XLogP2.20
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110405118
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110362086
N-[(1,2-dimethylindol-5-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110427909
N-(1,3-oxazol-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110719026
2-[3-[[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]methyl]phenyl]acetic acid
CID 167864480
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
2-oxo-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-3H-1,3-benzoxazole-5-sulfonamide
CID 122353268
N-[(5-chlorothiophen-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110733943
N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110405168
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 4889482
N-(2-aminopropyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82345198
N-[(6-methylpyridazin-3-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110738013

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide (CID 110405075) is 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)cc2o1.
What is the InChIKey of 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is DNEHQGCYNXIGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-18-20-16-8-7-15(11-17(16)25-18)26(23,24)19-12-13-3-5-14(6-4-13)21-9-1-2-10-21/h3-8,11,19H,1-2,9-10,12H2,(H,20,22).
What are the key properties of 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide?
2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 373.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110405075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).