N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide

C12H19N3O4S — CID 82847734

IUPACN-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NCC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)8-14-20(18,19)9-5-6-11(15(16)17)10(7-9)13-4/h5-7,13-14H,8H2,1-4H3
InChIKeyHCQXAWUJWWVPNP-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.96
Rot. Bonds5

About N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide

N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 82847734) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID82847734
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NCC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)8-14-20(18,19)9-5-6-11(15(16)17)10(7-9)13-4/h5-7,13-14H,8H2,1-4H3
InChIKeyHCQXAWUJWWVPNP-UHFFFAOYSA-N
XLogP1.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.96
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-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 82846661
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82845956
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
3-(methylamino)-4-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 82845360
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847270
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide (CID 82847734) is N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide is CNc1cc(S(=O)(=O)NCC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is HCQXAWUJWWVPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-12(2,3)8-14-20(18,19)9-5-6-11(15(16)17)10(7-9)13-4/h5-7,13-14H,8H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide?
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).