N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide

C11H17N3O5S — CID 119982507

IUPACN-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C(C)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-8(7-12)13(2)20(17,18)9-4-5-10(14(15)16)11(6-9)19-3/h4-6,8H,7,12H2,1-3H3
InChIKeyPNXVJOLKPNDCQQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.57
Rot. Bonds6

About N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide

N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 119982507) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
PubChem CID119982507
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC NameN-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C(C)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-8(7-12)13(2)20(17,18)9-4-5-10(14(15)16)11(6-9)19-3/h4-6,8H,7,12H2,1-3H3
InChIKeyPNXVJOLKPNDCQQ-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-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
N-(1-aminopropan-2-yl)-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide;hydrochloride
CID 119582603
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
3-hydrazinyl-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82847669
N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895647

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide (CID 119982507) is N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide is COc1cc(S(=O)(=O)N(C)C(C)CN)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is PNXVJOLKPNDCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-8(7-12)13(2)20(17,18)9-4-5-10(14(15)16)11(6-9)19-3/h4-6,8H,7,12H2,1-3H3.
What are the key properties of N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide?
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-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)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119982507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).