N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide

C13H19N3O4S — CID 62408264

IUPACN-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)NC2CC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-3-6-14-10-4-5-13(12(8-10)16(17)18)21(19,20)15-11-7-9(11)2/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3
InChIKeyDHQRIUGZPBTPMY-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.10
Rot. Bonds7

About N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide

N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide (PubChem CID 62408264) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide
PubChem CID62408264
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)NC2CC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-3-6-14-10-4-5-13(12(8-10)16(17)18)21(19,20)15-11-7-9(11)2/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3
InChIKeyDHQRIUGZPBTPMY-UHFFFAOYSA-N
XLogP2.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
N-(2-methylcyclopropyl)-2-nitro-5-(propylamino)benzamide
CID 62408663
4-hydrazinyl-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114548119
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
N-(2-aminocyclopropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43596896
N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62149673
N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 62146487
N-(2-methylcyclopropyl)-6-(propylamino)pyridine-3-sulfonamide
CID 55071630
N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
CID 62142898
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120723071

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide?
The IUPAC name of N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide (CID 62408264) is N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide.
What is the SMILES notation for N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide?
The canonical SMILES for N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide is CCCNc1ccc(S(=O)(=O)NC2CC2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide?
The InChIKey is DHQRIUGZPBTPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-6-14-10-4-5-13(12(8-10)16(17)18)21(19,20)15-11-7-9(11)2/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3.
What are the key properties of N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide?
N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide is sourced from PubChem (CID 62408264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).