4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide

C13H14N2O5S — CID 174316608

IUPAC4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
SMILESC=NC(=O)c1cc([N+](=O)[O-])c(S(=O)(=O)C2CCC2)cc1C
InChIInChI=1S/C13H14N2O5S/c1-8-6-12(21(19,20)9-4-3-5-9)11(15(17)18)7-10(8)13(16)14-2/h6-7,9H,2-5H2,1H3
InChIKeyAQALMCZSSLSNDQ-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.07
Rot. Bonds4

About 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide

4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide (PubChem CID 174316608) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide.

Molecular Properties

Compound Name4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
PubChem CID174316608
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
SMILESC=NC(=O)c1cc([N+](=O)[O-])c(S(=O)(=O)C2CCC2)cc1C
InChIInChI=1S/C13H14N2O5S/c1-8-6-12(21(19,20)9-4-3-5-9)11(15(17)18)7-10(8)13(16)14-2/h6-7,9H,2-5H2,1H3
InChIKeyAQALMCZSSLSNDQ-UHFFFAOYSA-N
XLogP2.07
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
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

4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 150339699
4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
CID 151728092
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide
CID 141017761
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927434
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 159008620
N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 18927074
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
The IUPAC name of 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide (CID 174316608) is 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide.
What is the SMILES notation for 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
The canonical SMILES for 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide is C=NC(=O)c1cc([N+](=O)[O-])c(S(=O)(=O)C2CCC2)cc1C.
What is the InChIKey of 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
The InChIKey is AQALMCZSSLSNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-6-12(21(19,20)9-4-3-5-9)11(15(17)18)7-10(8)13(16)14-2/h6-7,9H,2-5H2,1H3.
What are the key properties of 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide has a molecular weight of 310.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide is sourced from PubChem (CID 174316608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).