4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide

C17H19N3O4S — CID 9070341

IUPAC4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
SMILESC/C(CCc1ccccc1)=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4S/c1-13-8-11-16(12-17(13)20(21)22)25(23,24)19-18-14(2)9-10-15-6-4-3-5-7-15/h3-8,11-12,19H,9-10H2,1-2H3/b18-14-
InChIKeyATNFXZXQMJGPJW-JXAWBTAJSA-N
MW361.42 g/mol
LogP3.19
Rot. Bonds7

About 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide

4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide (PubChem CID 9070341) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
PubChem CID9070341
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
SMILESC/C(CCc1ccccc1)=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4S/c1-13-8-11-16(12-17(13)20(21)22)25(23,24)19-18-14(2)9-10-15-6-4-3-5-7-15/h3-8,11-12,19H,9-10H2,1-2H3/b18-14-
InChIKeyATNFXZXQMJGPJW-JXAWBTAJSA-N
XLogP3.19
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5032601
N-[(Z)-4-phenylbutan-2-ylideneamino]methanesulfonamide
CID 5333769
N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 3373472
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
CID 18279525
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
4-methyl-3-nitro-N',N'-diphenylbenzenesulfonohydrazide
CID 3983594
N-[(E)-1-phenylpropan-2-ylideneamino]benzenesulfonamide
CID 6024273
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 18266925

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide (CID 9070341) is 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide is C/C(CCc1ccccc1)=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide?
The InChIKey is ATNFXZXQMJGPJW-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-13-8-11-16(12-17(13)20(21)22)25(23,24)19-18-14(2)9-10-15-6-4-3-5-7-15/h3-8,11-12,19H,9-10H2,1-2H3/b18-14-.
What are the key properties of 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide?
4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide has a molecular weight of 361.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide is sourced from PubChem (CID 9070341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).