[3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine

C15H22ClNO2S — CID 102670604

IUPAC[3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine
SMILESCC1CCCC(S(=O)(=O)Cc2ccc(CN)cc2Cl)C1
InChIInChI=1S/C15H22ClNO2S/c1-11-3-2-4-14(7-11)20(18,19)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,11,14H,2-4,7,9-10,17H2,1H3
InChIKeyYGWQECDPBIQSRA-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.29
Rot. Bonds4

About [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine

[3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine (PubChem CID 102670604) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine
PubChem CID102670604
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name[3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine
SMILESCC1CCCC(S(=O)(=O)Cc2ccc(CN)cc2Cl)C1
InChIInChI=1S/C15H22ClNO2S/c1-11-3-2-4-14(7-11)20(18,19)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,11,14H,2-4,7,9-10,17H2,1H3
InChIKeyYGWQECDPBIQSRA-UHFFFAOYSA-N
XLogP3.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine (CID 102670604) is [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine is CC1CCCC(S(=O)(=O)Cc2ccc(CN)cc2Cl)C1.
What is the InChIKey of [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine?
The InChIKey is YGWQECDPBIQSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-11-3-2-4-14(7-11)20(18,19)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,11,14H,2-4,7,9-10,17H2,1H3.
What are the key properties of [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine?
[3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine has a molecular weight of 315.87 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(3-methylcyclohexyl)sulfonylmethyl]phenyl]methanamine is sourced from PubChem (CID 102670604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).