4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol

C15H21ClN2O6S2 — CID 75443816

IUPAC4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCN(C3CS(=O)(=O)CC3O)CC2)cc1Cl
InChIInChI=1S/C15H21ClN2O6S2/c1-24-15-3-2-11(8-12(15)16)26(22,23)18-6-4-17(5-7-18)13-9-25(20,21)10-14(13)19/h2-3,8,13-14,19H,4-7,9-10H2,1H3
InChIKeyYGPXOMPTEVKQLX-UHFFFAOYSA-N
MW424.93 g/mol
LogP-0.19
Rot. Bonds4

About 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol

4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 75443816) has the molecular formula C15H21ClN2O6S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID75443816
Molecular FormulaC15H21ClN2O6S2
Molecular Weight424.93 g/mol
Exact Mass424.05
IUPAC Name4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCN(C3CS(=O)(=O)CC3O)CC2)cc1Cl
InChIInChI=1S/C15H21ClN2O6S2/c1-24-15-3-2-11(8-12(15)16)26(22,23)18-6-4-17(5-7-18)13-9-25(20,21)10-14(13)19/h2-3,8,13-14,19H,4-7,9-10H2,1H3
InChIKeyYGPXOMPTEVKQLX-UHFFFAOYSA-N
XLogP-0.19
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
6-(3-chloro-4-methoxyphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane
CID 126851681
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134161100
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid
CID 123158328
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 37479505
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 75443816) is 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol is COc1ccc(S(=O)(=O)N2CCN(C3CS(=O)(=O)CC3O)CC2)cc1Cl.
What is the InChIKey of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is YGPXOMPTEVKQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O6S2/c1-24-15-3-2-11(8-12(15)16)26(22,23)18-6-4-17(5-7-18)13-9-25(20,21)10-14(13)19/h2-3,8,13-14,19H,4-7,9-10H2,1H3.
What are the key properties of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol?
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 424.93 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 75443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).