N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide

C16H13ClFNO3S — CID 90552990

IUPACN-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC#Cc1ccccc1Cl
InChIInChI=1S/C16H13ClFNO3S/c1-22-15-9-8-13(18)11-16(15)23(20,21)19-10-4-6-12-5-2-3-7-14(12)17/h2-3,5,7-9,11,19H,10H2,1H3
InChIKeyPDHOZVOAPNLBNI-UHFFFAOYSA-N
MW353.80 g/mol
LogP2.82
Rot. Bonds4

About N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide

N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 90552990) has the molecular formula C16H13ClFNO3S and a molecular weight of 353.80 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID90552990
Molecular FormulaC16H13ClFNO3S
Molecular Weight353.80 g/mol
Exact Mass353.03
IUPAC NameN-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC#Cc1ccccc1Cl
InChIInChI=1S/C16H13ClFNO3S/c1-22-15-9-8-13(18)11-16(15)23(20,21)19-10-4-6-12-5-2-3-7-14(12)17/h2-3,5,7-9,11,19H,10H2,1H3
InChIKeyPDHOZVOAPNLBNI-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 52.82
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

2-[3-[(5-fluoro-2-methoxyphenyl)sulfonylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553698
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 16644774
3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553263
5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide
CID 90578313
3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide
CID 90553007
N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90553206
N-(2,3-dichlorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 1256564
5-chloro-N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-methoxybenzenesulfonamide
CID 113103026
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 3338013
2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549320
5-fluoro-2-methoxy-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzenesulfonamide
CID 90579532
5-fluoro-2-methoxy-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 53288976

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide (CID 90552990) is N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCC#Cc1ccccc1Cl.
What is the InChIKey of N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is PDHOZVOAPNLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3S/c1-22-15-9-8-13(18)11-16(15)23(20,21)19-10-4-6-12-5-2-3-7-14(12)17/h2-3,5,7-9,11,19H,10H2,1H3.
What are the key properties of N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 353.80 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 90552990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).