3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide

C18H22N4O4S — CID 108776114

IUPAC3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccc(CN3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c19-27(25,26)16-8-9-17(18(12-16)22(23)24)20-15-6-4-14(5-7-15)13-21-10-2-1-3-11-21/h4-9,12,20H,1-3,10-11,13H2,(H2,19,25,26)
InChIKeyJIKLUQNHJOEXIY-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.97
Rot. Bonds6

About 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide

3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide (PubChem CID 108776114) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
PubChem CID108776114
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccc(CN3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c19-27(25,26)16-8-9-17(18(12-16)22(23)24)20-15-6-4-14(5-7-15)13-21-10-2-1-3-11-21/h4-9,12,20H,1-3,10-11,13H2,(H2,19,25,26)
InChIKeyJIKLUQNHJOEXIY-UHFFFAOYSA-N
XLogP2.97
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
2-[4-(2-nitro-4-piperidin-1-ylsulfonylanilino)phenyl]acetamide
CID 46405187
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
CID 4851822
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108775593
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
CID 133347698
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512355
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide (CID 108776114) is 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ccc(CN3CCCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide?
The InChIKey is JIKLUQNHJOEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c19-27(25,26)16-8-9-17(18(12-16)22(23)24)20-15-6-4-14(5-7-15)13-21-10-2-1-3-11-21/h4-9,12,20H,1-3,10-11,13H2,(H2,19,25,26).
What are the key properties of 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide?
3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide is sourced from PubChem (CID 108776114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).