4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide

C17H28N2O2S — CID 119968622

IUPAC4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCC(C)CCc1ccc(S(=O)(=O)NCC2CCCNC2)cc1
InChIInChI=1S/C17H28N2O2S/c1-14(2)5-6-15-7-9-17(10-8-15)22(20,21)19-13-16-4-3-11-18-12-16/h7-10,14,16,18-19H,3-6,11-13H2,1-2H3
InChIKeyXAXNMRVSOHKOPL-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.55
Rot. Bonds7

About 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide

4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide (PubChem CID 119968622) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide
PubChem CID119968622
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCC(C)CCc1ccc(S(=O)(=O)NCC2CCCNC2)cc1
InChIInChI=1S/C17H28N2O2S/c1-14(2)5-6-15-7-9-17(10-8-15)22(20,21)19-13-16-4-3-11-18-12-16/h7-10,14,16,18-19H,3-6,11-13H2,1-2H3
InChIKeyXAXNMRVSOHKOPL-UHFFFAOYSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(piperidin-3-ylmethyl)-4-propylbenzenesulfonamide
CID 61070409
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
3-methyl-N-(piperidin-3-ylmethyl)butane-1-sulfonamide
CID 63855498
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
4-(2-methoxyethoxy)-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968401
4-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563364
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
N-(piperidin-3-ylmethylsulfamoyl)propan-2-amine
CID 114807423
N-[2-methyl-5-(piperidin-3-ylmethylsulfamoyl)phenyl]acetamide
CID 119968504
4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895182
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide (CID 119968622) is 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide is CC(C)CCc1ccc(S(=O)(=O)NCC2CCCNC2)cc1.
What is the InChIKey of 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is XAXNMRVSOHKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14(2)5-6-15-7-9-17(10-8-15)22(20,21)19-13-16-4-3-11-18-12-16/h7-10,14,16,18-19H,3-6,11-13H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide?
4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 324.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 119968622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).