4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide

C15H13BrN4O5S — CID 18927353

IUPAC4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
SMILESCc1cc(S(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C15H13BrN4O5S/c1-8-6-13(26(24,25)10-4-2-9(16)3-5-10)12(20(22)23)7-11(8)14(21)19-15(17)18/h2-7H,1H3,(H4,17,18,19,21)
InChIKeyUKPXXDYOEWDZTR-UHFFFAOYSA-N
MW441.26 g/mol
LogP1.91
Rot. Bonds4

About 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide

4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide (PubChem CID 18927353) has the molecular formula C15H13BrN4O5S and a molecular weight of 441.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
PubChem CID18927353
Molecular FormulaC15H13BrN4O5S
Molecular Weight441.26 g/mol
Exact Mass439.98
IUPAC Name4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
SMILESCc1cc(S(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C15H13BrN4O5S/c1-8-6-13(26(24,25)10-4-2-9(16)3-5-10)12(20(22)23)7-11(8)14(21)19-15(17)18/h2-7H,1H3,(H4,17,18,19,21)
InChIKeyUKPXXDYOEWDZTR-UHFFFAOYSA-N
XLogP1.91
TPSA158.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 51.91
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-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 150339699
N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 18927074
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 159008620
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927369
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 19688195
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 174316608
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide (CID 18927353) is 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide is Cc1cc(S(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The InChIKey is UKPXXDYOEWDZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O5S/c1-8-6-13(26(24,25)10-4-2-9(16)3-5-10)12(20(22)23)7-11(8)14(21)19-15(17)18/h2-7H,1H3,(H4,17,18,19,21).
What are the key properties of 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide has a molecular weight of 441.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 18927353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).