N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide

C12H17N3O4S — CID 115308023

IUPACN-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CN)(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H17N3O4S/c1-12(8-13,9-6-7-9)14-20(18,19)11-5-3-2-4-10(11)15(16)17/h2-5,9,14H,6-8,13H2,1H3
InChIKeyMCGWMTFXESXJTH-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.00
Rot. Bonds6

About N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide

N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 115308023) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID115308023
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CN)(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H17N3O4S/c1-12(8-13,9-6-7-9)14-20(18,19)11-5-3-2-4-10(11)15(16)17/h2-5,9,14H,6-8,13H2,1H3
InChIKeyMCGWMTFXESXJTH-UHFFFAOYSA-N
XLogP1.00
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.00
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-(1-amino-2-cyclopropylpropan-2-yl)naphthalene-1-sulfonamide;hydrochloride
CID 119981674
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(2-nitrophenyl)acetamide;hydrochloride
CID 119572208
N-(1-amino-2-cyclopropylpropan-2-yl)naphthalene-2-sulfonamide;hydrochloride
CID 119981675
2-cyclopropyl-2-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 115553955
N-(1-amino-2-cyclopropylpropan-2-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 115307924
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
CID 120607134
N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide
CID 81486449
N-(1-amino-2-cyclopropylpropan-2-yl)-2-cyanopyridine-3-sulfonamide
CID 106598642
N-(1-amino-2-cyclopropylpropan-2-yl)-2,5-dibromobenzenesulfonamide
CID 115307839

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide (CID 115308023) is N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide is CC(CN)(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is MCGWMTFXESXJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(8-13,9-6-7-9)14-20(18,19)11-5-3-2-4-10(11)15(16)17/h2-5,9,14H,6-8,13H2,1H3.
What are the key properties of N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide?
N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115308023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).