3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide

C18H22N4O4S — CID 55433861

IUPAC3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2ccccc2CN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c19-27(25,26)16-7-8-17(18(11-16)22(23)24)20-12-14-5-1-2-6-15(14)13-21-9-3-4-10-21/h1-2,5-8,11,20H,3-4,9-10,12-13H2,(H2,19,25,26)
InChIKeyKWJMJAOIYIYZMG-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.45
Rot. Bonds7

About 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide

3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 55433861) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID55433861
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2ccccc2CN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c19-27(25,26)16-7-8-17(18(11-16)22(23)24)20-12-14-5-1-2-6-15(14)13-21-9-3-4-10-21/h1-2,5-8,11,20H,3-4,9-10,12-13H2,(H2,19,25,26)
InChIKeyKWJMJAOIYIYZMG-UHFFFAOYSA-N
XLogP2.45
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.45
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-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
CID 108776114
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 60504525
methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate
CID 175280271
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide (CID 55433861) is 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCc2ccccc2CN2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is KWJMJAOIYIYZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c19-27(25,26)16-7-8-17(18(11-16)22(23)24)20-12-14-5-1-2-6-15(14)13-21-9-3-4-10-21/h1-2,5-8,11,20H,3-4,9-10,12-13H2,(H2,19,25,26).
What are the key properties of 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide?
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 55433861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).