N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C12H18N2O5S — CID 45351483

IUPACN-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C12H18N2O5S/c1-8-5-11(14(15)16)6-12(10(8)3)20(17,18)13-9(2)7-19-4/h5-6,9,13H,7H2,1-4H3
InChIKeyJXGNMBJRCKJOJR-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.52
Rot. Bonds6

About N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 45351483) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID45351483
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C12H18N2O5S/c1-8-5-11(14(15)16)6-12(10(8)3)20(17,18)13-9(2)7-19-4/h5-6,9,13H,7H2,1-4H3
InChIKeyJXGNMBJRCKJOJR-UHFFFAOYSA-N
XLogP1.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.52
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-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
N-(1-methoxypropan-2-yl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62163370
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
3-amino-N-(1-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 112675246
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
2-amino-N-(1-ethoxypropan-2-yl)-5-nitrobenzenesulfonamide
CID 62156801
N-[4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]phenyl]-2-methoxyacetamide
CID 35542103
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 45351483) is N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide is COCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is JXGNMBJRCKJOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-5-11(14(15)16)6-12(10(8)3)20(17,18)13-9(2)7-19-4/h5-6,9,13H,7H2,1-4H3.
What are the key properties of N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 45351483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).