4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide

C16H26N2O2S — CID 106919518

IUPAC4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCC(C)(C)C2)ccc1CN
InChIInChI=1S/C16H26N2O2S/c1-12-9-15(7-6-13(12)11-17)21(19,20)18-14-5-4-8-16(2,3)10-14/h6-7,9,14,18H,4-5,8,10-11,17H2,1-3H3
InChIKeyWSQDUNGNWVOUDA-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.70
Rot. Bonds4

About 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide

4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide (PubChem CID 106919518) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide
PubChem CID106919518
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCC(C)(C)C2)ccc1CN
InChIInChI=1S/C16H26N2O2S/c1-12-9-15(7-6-13(12)11-17)21(19,20)18-14-5-4-8-16(2,3)10-14/h6-7,9,14,18H,4-5,8,10-11,17H2,1-3H3
InChIKeyWSQDUNGNWVOUDA-UHFFFAOYSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-chloro-N-(3,3-dimethylcyclopentyl)benzenesulfonamide
CID 114552139
5-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-1H-pyrrole-3-sulfonamide
CID 106073012
2-(aminomethyl)-N-(3,3-dimethylcyclopentyl)-5-fluorobenzenesulfonamide
CID 102921092
4-(aminomethyl)-N-(1-cyclobutylethyl)-3-methylbenzenesulfonamide
CID 106919604
4-(aminomethyl)-N-(1-cyclohexylethyl)-3-methylbenzenesulfonamide
CID 106919354
4-(aminomethyl)-N-(dicyclopropylmethyl)-3-methylbenzenesulfonamide
CID 106919258
4-(aminomethyl)-N-(cyclohexylmethyl)-3-methylbenzenesulfonamide
CID 106919131
5-(aminomethyl)-N-(3,3-dimethylcyclopentyl)-2-methylbenzenesulfonamide
CID 114545529
4-(aminomethyl)-N-(3,3-dimethylcyclopentyl)-3-methylaniline
CID 114543506
N-(3,3-dimethylcyclopentyl)-3,5-dimethylbenzenesulfonamide
CID 114545447
3-(aminomethyl)-N-cyclopentyl-4-fluorobenzenesulfonamide
CID 28716664
3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084469

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide (CID 106919518) is 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCC(C)(C)C2)ccc1CN.
What is the InChIKey of 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide?
The InChIKey is WSQDUNGNWVOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12-9-15(7-6-13(12)11-17)21(19,20)18-14-5-4-8-16(2,3)10-14/h6-7,9,14,18H,4-5,8,10-11,17H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide?
4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide has a molecular weight of 310.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106919518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).