N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide

C13H21N3O4S — CID 82845990

IUPACN-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
SMILESCCCNc1cc(S(=O)(=O)NCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-4-7-14-12-8-11(5-6-13(12)16(17)18)21(19,20)15-9-10(2)3/h5-6,8,10,14-15H,4,7,9H2,1-3H3
InChIKeyBFJQRBBTJPNEHF-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.35
Rot. Bonds8

About N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide

N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide (PubChem CID 82845990) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
PubChem CID82845990
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
SMILESCCCNc1cc(S(=O)(=O)NCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-4-7-14-12-8-11(5-6-13(12)16(17)18)21(19,20)15-9-10(2)3/h5-6,8,10,14-15H,4,7,9H2,1-3H3
InChIKeyBFJQRBBTJPNEHF-UHFFFAOYSA-N
XLogP2.35
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.35
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

N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845650
N-[2-(dimethylamino)propyl]-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82847704
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
4-nitro-3-(propylamino)benzonitrile
CID 115763494
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide (CID 82845990) is N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide is CCCNc1cc(S(=O)(=O)NCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide?
The InChIKey is BFJQRBBTJPNEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-7-14-12-8-11(5-6-13(12)16(17)18)21(19,20)15-9-10(2)3/h5-6,8,10,14-15H,4,7,9H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide?
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide is sourced from PubChem (CID 82845990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).