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

C17H24N4O5S — CID 18927230

IUPAC4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
SMILESCCc1cc(S(=O)(=O)C2CCCCCC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C17H24N4O5S/c1-2-11-9-15(27(25,26)12-7-5-3-4-6-8-12)14(21(23)24)10-13(11)16(22)20-17(18)19/h9-10,12H,2-8H2,1H3,(H4,18,19,20,22)
InChIKeyZEWSMNPXKKFQQU-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.07
Rot. Bonds5

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

4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide (PubChem CID 18927230) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
PubChem CID18927230
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
SMILESCCc1cc(S(=O)(=O)C2CCCCCC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C17H24N4O5S/c1-2-11-9-15(27(25,26)12-7-5-3-4-6-8-12)14(21(23)24)10-13(11)16(22)20-17(18)19/h9-10,12H,2-8H2,1H3,(H4,18,19,20,22)
InChIKeyZEWSMNPXKKFQQU-UHFFFAOYSA-N
XLogP2.07
TPSA158.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.07
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-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
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-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 174316608
4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927193
4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927108
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927369
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The IUPAC name of 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide (CID 18927230) is 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide.
What is the SMILES notation for 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The canonical SMILES for 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide is CCc1cc(S(=O)(=O)C2CCCCCC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
The InChIKey is ZEWSMNPXKKFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-2-11-9-15(27(25,26)12-7-5-3-4-6-8-12)14(21(23)24)10-13(11)16(22)20-17(18)19/h9-10,12H,2-8H2,1H3,(H4,18,19,20,22).
What are the key properties of 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide?
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide has a molecular weight of 396.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide is sourced from PubChem (CID 18927230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).