2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

C18H21N3O4S — CID 38258386

IUPAC2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C18H21N3O4S/c22-21(23)17-9-3-4-10-18(17)26(24,25)19-13-15-7-1-2-8-16(15)14-20-11-5-6-12-20/h1-4,7-10,19H,5-6,11-14H2
InChIKeyJXORWYNCASZDNB-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.67
Rot. Bonds7

About 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 38258386) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
PubChem CID38258386
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C18H21N3O4S/c22-21(23)17-9-3-4-10-18(17)26(24,25)19-13-15-7-1-2-8-16(15)14-20-11-5-6-12-20/h1-4,7-10,19H,5-6,11-14H2
InChIKeyJXORWYNCASZDNB-UHFFFAOYSA-N
XLogP2.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258362
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 32682697
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
2-chloro-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 9190635
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 26542141
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888004
2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (CID 38258386) is 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is JXORWYNCASZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-21(23)17-9-3-4-10-18(17)26(24,25)19-13-15-7-1-2-8-16(15)14-20-11-5-6-12-20/h1-4,7-10,19H,5-6,11-14H2.
What are the key properties of 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 38258386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).