1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol

C13H18ClNO4S — CID 115872336

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)(O)C2)cc1Cl
InChIInChI=1S/C13H18ClNO4S/c1-13(16)6-3-7-15(9-13)20(17,18)10-4-5-12(19-2)11(14)8-10/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyDCGCXQXQWOPFAK-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.88
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol

1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol (PubChem CID 115872336) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
PubChem CID115872336
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)(O)C2)cc1Cl
InChIInChI=1S/C13H18ClNO4S/c1-13(16)6-3-7-15(9-13)20(17,18)10-4-5-12(19-2)11(14)8-10/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyDCGCXQXQWOPFAK-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103871459
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
6-(3-chloro-4-methoxyphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane
CID 126851681
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248763
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
2-[5-(3-fluoro-3-methylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]acetic acid
CID 146130959
2-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390440

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol (CID 115872336) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol is COc1ccc(S(=O)(=O)N2CCCC(C)(O)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol?
The InChIKey is DCGCXQXQWOPFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(16)6-3-7-15(9-13)20(17,18)10-4-5-12(19-2)11(14)8-10/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol?
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol has a molecular weight of 319.81 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol is sourced from PubChem (CID 115872336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).