1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol

C16H25ClN2O3S — CID 56905545

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCc1ccc(S(=O)(=O)N2CCCC(O)(CN(C)C)CC2)cc1Cl
InChIInChI=1S/C16H25ClN2O3S/c1-13-5-6-14(11-15(13)17)23(21,22)19-9-4-7-16(20,8-10-19)12-18(2)3/h5-6,11,20H,4,7-10,12H2,1-3H3
InChIKeyDODHMQDEPXYVBT-UHFFFAOYSA-N
MW360.91 g/mol
LogP2.12
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol

1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol (PubChem CID 56905545) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
PubChem CID56905545
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCc1ccc(S(=O)(=O)N2CCCC(O)(CN(C)C)CC2)cc1Cl
InChIInChI=1S/C16H25ClN2O3S/c1-13-5-6-14(11-15(13)17)23(21,22)19-9-4-7-16(20,8-10-19)12-18(2)3/h5-6,11,20H,4,7-10,12H2,1-3H3
InChIKeyDODHMQDEPXYVBT-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 52.12
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-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol (CID 56905545) is 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol is Cc1ccc(S(=O)(=O)N2CCCC(O)(CN(C)C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
The InChIKey is DODHMQDEPXYVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O3S/c1-13-5-6-14(11-15(13)17)23(21,22)19-9-4-7-16(20,8-10-19)12-18(2)3/h5-6,11,20H,4,7-10,12H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol has a molecular weight of 360.91 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol is sourced from PubChem (CID 56905545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).