6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C18H18ClN3O4S — CID 667129

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C18H18ClN3O4S/c1-20-16-6-5-15(12-17(16)26-18(20)23)27(24,25)22-9-7-21(8-10-22)14-4-2-3-13(19)11-14/h2-6,11-12H,7-10H2,1H3
InChIKeyJYDXSXWRUCTXIG-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.30
Rot. Bonds3

About 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 667129) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID667129
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C18H18ClN3O4S/c1-20-16-6-5-15(12-17(16)26-18(20)23)27(24,25)22-9-7-21(8-10-22)14-4-2-3-13(19)11-14/h2-6,11-12H,7-10H2,1H3
InChIKeyJYDXSXWRUCTXIG-UHFFFAOYSA-N
XLogP2.30
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
6-[(6-chloro-4-oxo-2,3-dihydroquinolin-1-yl)sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110635033
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 53000984
6-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121288
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713122
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361418

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 667129) is 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is JYDXSXWRUCTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-20-16-6-5-15(12-17(16)26-18(20)23)27(24,25)22-9-7-21(8-10-22)14-4-2-3-13(19)11-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 407.88 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 667129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).