3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide

C12H19N3O4S2 — CID 106995777

IUPAC3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide
SMILESCC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)CCN1
InChIInChI=1S/C12H19N3O4S2/c1-9-7-10(5-6-14-9)15-21(18,19)12-4-2-3-11(8-12)20(13,16)17/h2-4,8-10,14-15H,5-7H2,1H3,(H2,13,16,17)
InChIKeyJWAGDWTWRMGSTK-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.25
Rot. Bonds4

About 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide

3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide (PubChem CID 106995777) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide
PubChem CID106995777
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide
SMILESCC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)CCN1
InChIInChI=1S/C12H19N3O4S2/c1-9-7-10(5-6-14-9)15-21(18,19)12-4-2-3-11(8-12)20(13,16)17/h2-4,8-10,14-15H,5-7H2,1H3,(H2,13,16,17)
InChIKeyJWAGDWTWRMGSTK-UHFFFAOYSA-N
XLogP-0.25
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-chloro-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586097
N-(2-methylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106995719
3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 120586161
N-(2-methylpiperidin-4-yl)-1H-pyrrole-3-sulfonamide
CID 106995654
3-N-(oxan-4-yl)benzene-1,3-disulfonamide
CID 43610535
N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120585680
3-fluoro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995675
4-fluoro-3,5-dimethyl-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586103
4-chloro-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995700
3-N-[3-(cyclopropylsulfamoyl)phenyl]benzene-1,3-disulfonamide
CID 18284788
3-N-(3-ethoxycyclobutyl)benzene-1,3-disulfonamide
CID 102609465
3-N-(6-oxopiperidin-3-yl)benzene-1,3-disulfonamide
CID 62491456

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide (CID 106995777) is 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide is CC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)CCN1.
What is the InChIKey of 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide?
The InChIKey is JWAGDWTWRMGSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-9-7-10(5-6-14-9)15-21(18,19)12-4-2-3-11(8-12)20(13,16)17/h2-4,8-10,14-15H,5-7H2,1H3,(H2,13,16,17).
What are the key properties of 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide?
3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide has a molecular weight of 333.44 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide is sourced from PubChem (CID 106995777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).