5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide

C13H19N3O4S — CID 62159096

IUPAC5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-2-7-15(9-10-3-4-10)21(19,20)13-8-11(14)5-6-12(13)16(17)18/h5-6,8,10H,2-4,7,9,14H2,1H3
InChIKeyIUMSJBIUEMOQOB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.99
Rot. Bonds7

About 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide

5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide (PubChem CID 62159096) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
PubChem CID62159096
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-2-7-15(9-10-3-4-10)21(19,20)13-8-11(14)5-6-12(13)16(17)18/h5-6,8,10H,2-4,7,9,14H2,1H3
InChIKeyIUMSJBIUEMOQOB-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62158913
4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid
CID 102930997
4-amino-2-cyano-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 43587527
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62145688
5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
CID 62156814
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940
3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 115328827
5-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 107485920
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 62978388
2,4-dibromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 60531054

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide (CID 62159096) is 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide is CCCN(CC1CC1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide?
The InChIKey is IUMSJBIUEMOQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-7-15(9-10-3-4-10)21(19,20)13-8-11(14)5-6-12(13)16(17)18/h5-6,8,10H,2-4,7,9,14H2,1H3.
What are the key properties of 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide?
5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 62159096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).