3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide

C11H17N3O5S — CID 82845812

IUPAC3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O5S/c1-8(7-19-3)13(2)20(17,18)9-4-5-11(14(15)16)10(12)6-9/h4-6,8H,7,12H2,1-3H3
InChIKeyVFZRQVBLBMICIS-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.83
Rot. Bonds6

About 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide

3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 82845812) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
PubChem CID82845812
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O5S/c1-8(7-19-3)13(2)20(17,18)9-4-5-11(14(15)16)10(12)6-9/h4-6,8H,7,12H2,1-3H3
InChIKeyVFZRQVBLBMICIS-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 119982507
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 82847437
3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621
4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61452492
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
2-amino-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61116591
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide (CID 82845812) is 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is VFZRQVBLBMICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-8(7-19-3)13(2)20(17,18)9-4-5-11(14(15)16)10(12)6-9/h4-6,8H,7,12H2,1-3H3.
What are the key properties of 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82845812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).