4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide

C16H14BrNO3S — CID 90553202

IUPAC4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO3S/c1-21-16-7-3-2-5-13(16)6-4-12-18-22(19,20)15-10-8-14(17)9-11-15/h2-3,5,7-11,18H,12H2,1H3
InChIKeyHDCNDNUTNGKECV-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.79
Rot. Bonds4

About 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide

4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide (PubChem CID 90553202) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
PubChem CID90553202
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO3S/c1-21-16-7-3-2-5-13(16)6-4-12-18-22(19,20)15-10-8-14(17)9-11-15/h2-3,5,7-11,18H,12H2,1H3
InChIKeyHDCNDNUTNGKECV-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553263
N-[3-(2-methoxyphenyl)prop-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90553257
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90553206
N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
CID 90553197
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90552990
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-nitrobenzenesulfonamide
CID 90552968
N-[(5-amino-2-methoxyphenyl)methyl]-4-bromobenzenesulfonamide
CID 61014555
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639528
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide
CID 90554465

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide (CID 90553202) is 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide is COc1ccccc1C#CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is HDCNDNUTNGKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-21-16-7-3-2-5-13(16)6-4-12-18-22(19,20)15-10-8-14(17)9-11-15/h2-3,5,7-11,18H,12H2,1H3.
What are the key properties of 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 380.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).