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

C15H11BrN2O5S — CID 150339699

IUPAC4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
SMILESC=NC(=O)c1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C15H11BrN2O5S/c1-9-7-14(13(18(20)21)8-12(9)15(19)17-2)24(22,23)11-5-3-10(16)4-6-11/h3-8H,2H2,1H3
InChIKeyGRLCUMCPISYFAV-UHFFFAOYSA-N
MW411.23 g/mol
LogP3.34
Rot. Bonds4

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

4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide (PubChem CID 150339699) has the molecular formula C15H11BrN2O5S and a molecular weight of 411.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
PubChem CID150339699
Molecular FormulaC15H11BrN2O5S
Molecular Weight411.23 g/mol
Exact Mass409.96
IUPAC Name4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
SMILESC=NC(=O)c1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C15H11BrN2O5S/c1-9-7-14(13(18(20)21)8-12(9)15(19)17-2)24(22,23)11-5-3-10(16)4-6-11/h3-8H,2H2,1H3
InChIKeyGRLCUMCPISYFAV-UHFFFAOYSA-N
XLogP3.34
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 53.34
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-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 174316608
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-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
CID 20741124
N'-(4-bromobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 4811360
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
CID 2794568
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
CID 56945987
(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336853

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide (CID 150339699) is 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide is C=NC(=O)c1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Br)cc2)cc1C.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
The InChIKey is GRLCUMCPISYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O5S/c1-9-7-14(13(18(20)21)8-12(9)15(19)17-2)24(22,23)11-5-3-10(16)4-6-11/h3-8H,2H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide?
4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide has a molecular weight of 411.23 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide is sourced from PubChem (CID 150339699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).