3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide

C21H35N3O2S — CID 70065650

IUPAC3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
SMILESCC1(C)CCCN(NS(=O)(=O)c2cccc(CNCC3CCCCC3)c2)C1
InChIInChI=1S/C21H35N3O2S/c1-21(2)12-7-13-24(17-21)23-27(25,26)20-11-6-10-19(14-20)16-22-15-18-8-4-3-5-9-18/h6,10-11,14,18,22-23H,3-5,7-9,12-13,15-17H2,1-2H3
InChIKeyOACYQYCDLWYTMW-UHFFFAOYSA-N
MW393.60 g/mol
LogP3.67
Rot. Bonds7

About 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide

3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide (PubChem CID 70065650) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
PubChem CID70065650
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
SMILESCC1(C)CCCN(NS(=O)(=O)c2cccc(CNCC3CCCCC3)c2)C1
InChIInChI=1S/C21H35N3O2S/c1-21(2)12-7-13-24(17-21)23-27(25,26)20-11-6-10-19(14-20)16-22-15-18-8-4-3-5-9-18/h6,10-11,14,18,22-23H,3-5,7-9,12-13,15-17H2,1-2H3
InChIKeyOACYQYCDLWYTMW-UHFFFAOYSA-N
XLogP3.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-piperidin-1-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106075384
N-(3-cyclopentylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106094503
[3-[(cyclohexylmethylamino)methyl]phenyl]methylcarbamic acid
CID 68520941
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91364862
3-(ethylaminomethyl)-N-(3-propoxypropyl)benzenesulfonamide
CID 106074143
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
CID 119123184
3-(ethylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071571
1-cyclopentyl-N-[(3-cyclopropylphenyl)methyl]methanamine
CID 79978912
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
CID 44533600
cyclohexylmethyl 3-(benzylsulfamoyl)benzoate
CID 7666483
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 91425656

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
The IUPAC name of 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide (CID 70065650) is 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide is CC1(C)CCCN(NS(=O)(=O)c2cccc(CNCC3CCCCC3)c2)C1.
What is the InChIKey of 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
The InChIKey is OACYQYCDLWYTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-21(2)12-7-13-24(17-21)23-27(25,26)20-11-6-10-19(14-20)16-22-15-18-8-4-3-5-9-18/h6,10-11,14,18,22-23H,3-5,7-9,12-13,15-17H2,1-2H3.
What are the key properties of 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide has a molecular weight of 393.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylmethylamino)methyl]-N-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70065650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).