N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide

C13H16N4O4S — CID 22207264

IUPACN-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
SMILESCc1ccn(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O4S/c1-11-7-10-16(15-11)9-2-8-14-22(20,21)13-5-3-12(4-6-13)17(18)19/h3-7,10,14H,2,8-9H2,1H3
InChIKeyQISAJDJEGXNTMI-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.47
Rot. Bonds7

About N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide

N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide (PubChem CID 22207264) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
PubChem CID22207264
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
SMILESCc1ccn(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O4S/c1-11-7-10-16(15-11)9-2-8-14-22(20,21)13-5-3-12(4-6-13)17(18)19/h3-7,10,14H,2,8-9H2,1H3
InChIKeyQISAJDJEGXNTMI-UHFFFAOYSA-N
XLogP1.47
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide 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

4-methyl-N-[3-(3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207260
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
4-nitro-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 90588155
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 17022840
1,3,5-trimethyl-N-[3-(3-methylpyrazol-1-yl)propyl]pyrazole-4-sulfonamide
CID 22207301
2,4,6-trimethyl-N-[3-(3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207299
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 22208652
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide (CID 22207264) is N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide is Cc1ccn(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide?
The InChIKey is QISAJDJEGXNTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-11-7-10-16(15-11)9-2-8-14-22(20,21)13-5-3-12(4-6-13)17(18)19/h3-7,10,14H,2,8-9H2,1H3.
What are the key properties of N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide?
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 22207264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).