N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

C11H17N3O5S — CID 119982430

IUPACN-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CN
InChIInChI=1S/C11H17N3O5S/c1-8(7-12)13(2)20(17,18)11-6-9(14(15)16)4-5-10(11)19-3/h4-6,8H,7,12H2,1-3H3
InChIKeyZSRPTQFTNJTUHV-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.57
Rot. Bonds6

About N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 119982430) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
PubChem CID119982430
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC NameN-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CN
InChIInChI=1S/C11H17N3O5S/c1-8(7-12)13(2)20(17,18)11-6-9(14(15)16)4-5-10(11)19-3/h4-6,8H,7,12H2,1-3H3
InChIKeyZSRPTQFTNJTUHV-UHFFFAOYSA-N
XLogP0.57
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 119982507
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 78970291
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 119985029
N-(1-aminopropan-2-yl)-4-methoxy-N,2,5-trimethylbenzenesulfonamide
CID 119982633

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (CID 119982430) is N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CN.
What is the InChIKey of N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ZSRPTQFTNJTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-8(7-12)13(2)20(17,18)11-6-9(14(15)16)4-5-10(11)19-3/h4-6,8H,7,12H2,1-3H3.
What are the key properties of N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 119982430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).