4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide

C13H22N4O2S — CID 82907550

IUPAC4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide
SMILESCN1CCCC(CNc2cc(S(N)(=O)=O)ccc2N)C1
InChIInChI=1S/C13H22N4O2S/c1-17-6-2-3-10(9-17)8-16-13-7-11(20(15,18)19)4-5-12(13)14/h4-5,7,10,16H,2-3,6,8-9,14H2,1H3,(H2,15,18,19)
InChIKeyMURLENNGCLOTBO-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.67
Rot. Bonds4

About 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide

4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide (PubChem CID 82907550) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide
PubChem CID82907550
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide
SMILESCN1CCCC(CNc2cc(S(N)(=O)=O)ccc2N)C1
InChIInChI=1S/C13H22N4O2S/c1-17-6-2-3-10(9-17)8-16-13-7-11(20(15,18)19)4-5-12(13)14/h4-5,7,10,16H,2-3,6,8-9,14H2,1H3,(H2,15,18,19)
InChIKeyMURLENNGCLOTBO-UHFFFAOYSA-N
XLogP0.67
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 82907537
4-[[(1-methylpiperidin-3-yl)methylamino]methyl]benzenesulfonamide
CID 62655230
4-amino-3-(2-cyclopropylethylamino)benzenesulfonamide
CID 82898306
3-(cyclohexylmethylamino)-4-methylbenzenesulfonamide
CID 43744206
[4-[(1-methylpiperidin-3-yl)methylamino]phenyl]methanesulfonamide
CID 62657533
3-amino-N,N-dimethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82990765
3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine
CID 102713266
3-amino-N-ethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82989904
3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine
CID 113325246
6-methyl-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,3-diamine
CID 81132211
6-amino-N-[(1-methylpiperidin-3-yl)methyl]pyridine-3-sulfonamide
CID 62156782
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide (CID 82907550) is 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide is CN1CCCC(CNc2cc(S(N)(=O)=O)ccc2N)C1.
What is the InChIKey of 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide?
The InChIKey is MURLENNGCLOTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-17-6-2-3-10(9-17)8-16-13-7-11(20(15,18)19)4-5-12(13)14/h4-5,7,10,16H,2-3,6,8-9,14H2,1H3,(H2,15,18,19).
What are the key properties of 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide?
4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 82907550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).