6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one

C17H16ClN3O4S — CID 110361418

IUPAC6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2o1
InChIInChI=1S/C17H16ClN3O4S/c18-12-2-1-3-14(10-12)26(23,24)21-8-6-20(7-9-21)13-4-5-15-16(11-13)25-17(22)19-15/h1-5,10-11H,6-9H2,(H,19,22)
InChIKeyLRWOPHJMZVFURW-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.29
Rot. Bonds3

About 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one

6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 110361418) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID110361418
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2o1
InChIInChI=1S/C17H16ClN3O4S/c18-12-2-1-3-14(10-12)26(23,24)21-8-6-20(7-9-21)13-4-5-15-16(11-13)25-17(22)19-15/h1-5,10-11H,6-9H2,(H,19,22)
InChIKeyLRWOPHJMZVFURW-UHFFFAOYSA-N
XLogP2.29
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
N-(3-chlorophenyl)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxamide
CID 110361358
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-1H-benzimidazole
CID 110643459
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361416
6-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 108783263
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 667129
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 6616543
6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 108782939
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642503
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110398823

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 110361418) is 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2o1.
What is the InChIKey of 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is LRWOPHJMZVFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c18-12-2-1-3-14(10-12)26(23,24)21-8-6-20(7-9-21)13-4-5-15-16(11-13)25-17(22)19-15/h1-5,10-11H,6-9H2,(H,19,22).
What are the key properties of 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one?
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 393.85 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110361418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).