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

C14H24N4O2S — CID 107163046

IUPAC3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide
SMILESCN1CCC(C)(CNc2ccc(S(N)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H24N4O2S/c1-14(5-7-18(2)8-6-14)10-17-13-4-3-11(9-12(13)15)21(16,19)20/h3-4,9,17H,5-8,10,15H2,1-2H3,(H2,16,19,20)
InChIKeyPAVZNVSKVGUSPC-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.06
Rot. Bonds4

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

3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide (PubChem CID 107163046) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide
PubChem CID107163046
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide
SMILESCN1CCC(C)(CNc2ccc(S(N)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H24N4O2S/c1-14(5-7-18(2)8-6-14)10-17-13-4-3-11(9-12(13)15)21(16,19)20/h3-4,9,17H,5-8,10,15H2,1-2H3,(H2,16,19,20)
InChIKeyPAVZNVSKVGUSPC-UHFFFAOYSA-N
XLogP1.06
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.06
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

1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 107162990
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
1-N-[(1-methylcyclopentyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63821107
3-amino-N-methyl-4-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 63821852
3-amino-4-[(1-hydroxycyclopentyl)methylamino]benzenesulfonamide
CID 65103324
4,5-dichloro-2-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzene-1,2-diamine
CID 107163015
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 107162958
3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
CID 113449899
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
3-amino-4-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333712
3-amino-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenesulfonamide
CID 63861562
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide (CID 107163046) is 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide is CN1CCC(C)(CNc2ccc(S(N)(=O)=O)cc2N)CC1.
What is the InChIKey of 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide?
The InChIKey is PAVZNVSKVGUSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-14(5-7-18(2)8-6-14)10-17-13-4-3-11(9-12(13)15)21(16,19)20/h3-4,9,17H,5-8,10,15H2,1-2H3,(H2,16,19,20).
What are the key properties of 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide?
3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide has a molecular weight of 312.44 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 107163046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).