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

C11H17N3O4S — CID 119982875

IUPACN-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C(C)CN
InChIInChI=1S/C11H17N3O4S/c1-8-5-4-6-10(14(15)16)11(8)19(17,18)13(3)9(2)7-12/h4-6,9H,7,12H2,1-3H3
InChIKeyKMRHRLWTNCUOAK-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.87
Rot. Bonds5

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

N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 119982875) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
PubChem CID119982875
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C(C)CN
InChIInChI=1S/C11H17N3O4S/c1-8-5-4-6-10(14(15)16)11(8)19(17,18)13(3)9(2)7-12/h4-6,9H,7,12H2,1-3H3
InChIKeyKMRHRLWTNCUOAK-UHFFFAOYSA-N
XLogP0.87
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 63225052
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-aminopropan-2-yl)-2,6-dichloro-N-methylbenzenesulfonamide
CID 119982528
N-(1-aminopropan-2-yl)-2,6-dichloro-N-methylbenzenesulfonamide;hydrochloride
CID 119982527
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
CID 120710635
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
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 119982507

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide (CID 119982875) is N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C(C)CN.
What is the InChIKey of N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is KMRHRLWTNCUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8-5-4-6-10(14(15)16)11(8)19(17,18)13(3)9(2)7-12/h4-6,9H,7,12H2,1-3H3.
What are the key properties of N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide?
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 119982875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).