4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

C16H17N3O6S2 — CID 1077791

IUPAC4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C16H17N3O6S2/c20-19(21)14-5-9-15(10-6-14)26(22,23)17-13-3-7-16(8-4-13)27(24,25)18-11-1-2-12-18/h3-10,17H,1-2,11-12H2
InChIKeyYESCJUUHMHKYOW-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.18
Rot. Bonds6

About 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 1077791) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID1077791
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC Name4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C16H17N3O6S2/c20-19(21)14-5-9-15(10-6-14)26(22,23)17-13-3-7-16(8-4-13)27(24,25)18-11-1-2-12-18/h3-10,17H,1-2,11-12H2
InChIKeyYESCJUUHMHKYOW-UHFFFAOYSA-N
XLogP2.18
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
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'}

Analyze 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)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

1-((3-Nitrophenyl)sulfonyl)pyrrolidine
CID 247203
4-(Pyrrolidine-1-sulfonyl)aniline
CID 535805
4-Nitro-N-phenylbenzenesulfonamide
CID 313721
4'-Nitrobenzenesulfonanilide
CID 231837
4-nitro-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 345312
2-Methyl-1-(4-nitrophenylsulfonyl)piperidine
CID 2842827
4-amino-N-(4-nitrophenyl)benzenesulfonamide
CID 311763
1-(4-Nitrophenylsulfonyl)-4-(piperidin-1-yl)piperidine
CID 24744900
[3-[(4-Nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940010
2-Ethyl-1-[(4-nitrophenyl)sulfonyl]piperidine
CID 2787058
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
N-{3-[(4-nitrophenyl)amino]propyl}benzenesulfonamide
CID 2883302

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 1077791) is 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is YESCJUUHMHKYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c20-19(21)14-5-9-15(10-6-14)26(22,23)17-13-3-7-16(8-4-13)27(24,25)18-11-1-2-12-18/h3-10,17H,1-2,11-12H2.
What are the key properties of 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 1077791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).