1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone

C18H17ClN2O5S — CID 55837113

IUPAC1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)27(23,24)21-10-8-20(9-11-21)18(22)15-2-1-3-16-17(15)26-12-25-16/h1-7H,8-12H2
InChIKeyKXQYXIRNHQFCIP-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.22
Rot. Bonds3

About 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone

1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55837113) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55837113
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)27(23,24)21-10-8-20(9-11-21)18(22)15-2-1-3-16-17(15)26-12-25-16/h1-7H,8-12H2
InChIKeyKXQYXIRNHQFCIP-UHFFFAOYSA-N
XLogP2.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 55819480
1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
5-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55837251
1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55819181
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167971537
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 1072073
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 24624421
2-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 55820715
4-(4-chlorophenyl)sulfonyl-N,N-diphenylpiperazine-1-carboxamide
CID 991664
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7408927
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 55859557

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone (CID 55837113) is 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is KXQYXIRNHQFCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)27(23,24)21-10-8-20(9-11-21)18(22)15-2-1-3-16-17(15)26-12-25-16/h1-7H,8-12H2.
What are the key properties of 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 408.86 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55837113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).