N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide

C12H17ClN2O3S — CID 102345754

IUPACN-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide
SMILESCO/N=C(\CNS(=O)(=O)c1ccc(C)cc1)C(C)Cl
InChIInChI=1S/C12H17ClN2O3S/c1-9-4-6-11(7-5-9)19(16,17)14-8-12(10(2)13)15-18-3/h4-7,10,14H,8H2,1-3H3/b15-12+
InChIKeyBOXHUPXFUFROGB-NTCAYCPXSA-N
MW304.80 g/mol
LogP1.90
Rot. Bonds6

About N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide

N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide (PubChem CID 102345754) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide
PubChem CID102345754
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC NameN-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide
SMILESCO/N=C(\CNS(=O)(=O)c1ccc(C)cc1)C(C)Cl
InChIInChI=1S/C12H17ClN2O3S/c1-9-4-6-11(7-5-9)19(16,17)14-8-12(10(2)13)15-18-3/h4-7,10,14H,8H2,1-3H3/b15-12+
InChIKeyBOXHUPXFUFROGB-NTCAYCPXSA-N
XLogP1.90
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-(2-fluoroprop-2-enyl)-4-methylbenzenesulfonamide
CID 16723470
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 11278280
methyl 2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]acetate
CID 8841355
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 110670993
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetyl azide
CID 71384387
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 8643953
[(1R)-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061289
N-[(3-chlorophenyl)methyl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 9209869

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide (CID 102345754) is N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide is CO/N=C(\CNS(=O)(=O)c1ccc(C)cc1)C(C)Cl.
What is the InChIKey of N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide?
The InChIKey is BOXHUPXFUFROGB-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-9-4-6-11(7-5-9)19(16,17)14-8-12(10(2)13)15-18-3/h4-7,10,14H,8H2,1-3H3/b15-12+.
What are the key properties of N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide?
N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide has a molecular weight of 304.80 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102345754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).