4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide

C13H16N4O5S — CID 18927319

IUPAC4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
SMILESCCc1cc(S(=O)(=O)C2CC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C13H16N4O5S/c1-2-7-5-11(23(21,22)8-3-4-8)10(17(19)20)6-9(7)12(18)16-13(14)15/h5-6,8H,2-4H2,1H3,(H4,14,15,16,18)
InChIKeyNDGSLWQZBISZJB-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.51
Rot. Bonds5

About 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide

4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide (PubChem CID 18927319) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
PubChem CID18927319
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
SMILESCCc1cc(S(=O)(=O)C2CC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C13H16N4O5S/c1-2-7-5-11(23(21,22)8-3-4-8)10(17(19)20)6-9(7)12(18)16-13(14)15/h5-6,8H,2-4H2,1H3,(H4,14,15,16,18)
InChIKeyNDGSLWQZBISZJB-UHFFFAOYSA-N
XLogP0.51
TPSA158.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
CID 151728092
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 174316608
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927369
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
CID 140975839
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The IUPAC name of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide (CID 18927319) is 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide.
What is the SMILES notation for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The canonical SMILES for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide is CCc1cc(S(=O)(=O)C2CC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The InChIKey is NDGSLWQZBISZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-2-7-5-11(23(21,22)8-3-4-8)10(17(19)20)6-9(7)12(18)16-13(14)15/h5-6,8H,2-4H2,1H3,(H4,14,15,16,18).
What are the key properties of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide has a molecular weight of 340.36 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide is sourced from PubChem (CID 18927319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).