[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid

C17H14BrNO4S — CID 68653893

IUPAC[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid
SMILESCc1ccc(N(C(=O)O)S(=O)(=O)c2cccc(C#CCBr)c2)cc1
InChIInChI=1S/C17H14BrNO4S/c1-13-7-9-15(10-8-13)19(17(20)21)24(22,23)16-6-2-4-14(12-16)5-3-11-18/h2,4,6-10,12H,11H2,1H3,(H,20,21)
InChIKeyCBBSACFSSOBLEY-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.61
Rot. Bonds3

About [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid

[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid (PubChem CID 68653893) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid.

Molecular Properties

Compound Name[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid
PubChem CID68653893
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Name[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid
SMILESCc1ccc(N(C(=O)O)S(=O)(=O)c2cccc(C#CCBr)c2)cc1
InChIInChI=1S/C17H14BrNO4S/c1-13-7-9-15(10-8-13)19(17(20)21)24(22,23)16-6-2-4-14(12-16)5-3-11-18/h2,4,6-10,12H,11H2,1H3,(H,20,21)
InChIKeyCBBSACFSSOBLEY-UHFFFAOYSA-N
XLogP3.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylcarbamic acid
CID 68878043
tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
CID 67188658
N-(benzenesulfonyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 19212675
tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
CID 67189391
N-(benzenesulfonyl)-2-bromo-N-(4-methylphenyl)benzamide
CID 19210740
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)acetamide
CID 19217513
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60981199
N-(benzenesulfonyl)-2-bromo-3,4,5-trimethoxy-N-(4-methylphenyl)benzamide
CID 19211300
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid?
The IUPAC name of [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid (CID 68653893) is [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid.
What is the SMILES notation for [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid?
The canonical SMILES for [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid is Cc1ccc(N(C(=O)O)S(=O)(=O)c2cccc(C#CCBr)c2)cc1.
What is the InChIKey of [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid?
The InChIKey is CBBSACFSSOBLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-13-7-9-15(10-8-13)19(17(20)21)24(22,23)16-6-2-4-14(12-16)5-3-11-18/h2,4,6-10,12H,11H2,1H3,(H,20,21).
What are the key properties of [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid?
[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid has a molecular weight of 408.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid is sourced from PubChem (CID 68653893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).