N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide

C12H15N3O4S — CID 63225052

IUPACN-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C12H15N3O4S/c1-9-5-4-6-11(15(16)17)12(9)20(18,19)14(3)10(2)7-8-13/h4-6,10H,7H2,1-3H3
InChIKeyAMZOWCMABCXXCX-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.83
Rot. Bonds5

About N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide

N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 63225052) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
PubChem CID63225052
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C12H15N3O4S/c1-9-5-4-6-11(15(16)17)12(9)20(18,19)14(3)10(2)7-8-13/h4-6,10H,7H2,1-3H3
InChIKeyAMZOWCMABCXXCX-UHFFFAOYSA-N
XLogP1.83
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
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-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 63224650
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
5-amino-N-(1-cyanopropan-2-yl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80747421
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 94604815
methyl 2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 47062224
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55896190
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide (CID 63225052) is N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C(C)CC#N.
What is the InChIKey of N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is AMZOWCMABCXXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-5-4-6-11(15(16)17)12(9)20(18,19)14(3)10(2)7-8-13/h4-6,10H,7H2,1-3H3.
What are the key properties of N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 63225052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).