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

C14H20ClNO4S — CID 107407023

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)(O)CC2)cc1Cl
InChIInChI=1S/C14H20ClNO4S/c1-14(17)6-3-8-16(9-7-14)21(18,19)11-4-5-13(20-2)12(15)10-11/h4-5,10,17H,3,6-9H2,1-2H3
InChIKeyKBZSGKXSQOFNTE-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.27
Rot. Bonds3

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

1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol (PubChem CID 107407023) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol
PubChem CID107407023
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)(O)CC2)cc1Cl
InChIInChI=1S/C14H20ClNO4S/c1-14(17)6-3-8-16(9-7-14)21(18,19)11-4-5-13(20-2)12(15)10-11/h4-5,10,17H,3,6-9H2,1-2H3
InChIKeyKBZSGKXSQOFNTE-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol (CID 107407023) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol is COc1ccc(S(=O)(=O)N2CCCC(C)(O)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol?
The InChIKey is KBZSGKXSQOFNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-14(17)6-3-8-16(9-7-14)21(18,19)11-4-5-13(20-2)12(15)10-11/h4-5,10,17H,3,6-9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol?
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol has a molecular weight of 333.84 g/mol, XLogP of 2.27, 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-4-methylazepan-4-ol is sourced from PubChem (CID 107407023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).