N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide

C12H17N3O4S — CID 43598615

IUPACN-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCCNC2CC2)cc1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-4-6-12(7-5-11)20(18,19)14-9-1-8-13-10-2-3-10/h4-7,10,13-14H,1-3,8-9H2
InChIKeyRTXGXLKXLHCUPG-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.02
Rot. Bonds8

About N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide

N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide (PubChem CID 43598615) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
PubChem CID43598615
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCCNC2CC2)cc1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-4-6-12(7-5-11)20(18,19)14-9-1-8-13-10-2-3-10/h4-7,10,13-14H,1-3,8-9H2
InChIKeyRTXGXLKXLHCUPG-UHFFFAOYSA-N
XLogP1.02
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)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-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[3-(cyclopropylamino)propyl]-4-ethylbenzenesulfonamide
CID 43598649
6-cyano-N-[3-(cyclopropylamino)propyl]pyridine-3-sulfonamide
CID 114614830
N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
CID 43598658
N-[2-(cyclopropylamino)ethyl]-2-fluoro-4-nitrobenzenesulfonamide
CID 62664624
N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
CID 62664263
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide (CID 43598615) is N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCCNC2CC2)cc1.
What is the InChIKey of N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide?
The InChIKey is RTXGXLKXLHCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-15(17)11-4-6-12(7-5-11)20(18,19)14-9-1-8-13-10-2-3-10/h4-7,10,13-14H,1-3,8-9H2.
What are the key properties of N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide?
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 43598615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).