5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide

C18H18ClNO4S — CID 90575738

IUPAC5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C18H18ClNO4S/c1-14-9-10-15(19)13-18(14)25(21,22)20-11-5-6-12-24-17-8-4-3-7-16(17)23-2/h3-4,7-10,13,20H,11-12H2,1-2H3
InChIKeyTXWVCAIHXFCLRJ-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.02
Rot. Bonds6

About 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide

5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide (PubChem CID 90575738) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
PubChem CID90575738
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C18H18ClNO4S/c1-14-9-10-15(19)13-18(14)25(21,22)20-11-5-6-12-24-17-8-4-3-7-16(17)23-2/h3-4,7-10,13,20H,11-12H2,1-2H3
InChIKeyTXWVCAIHXFCLRJ-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
CID 71802970
5-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580362
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803322
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide (CID 90575738) is 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide is COc1ccccc1OCC#CCNS(=O)(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide?
The InChIKey is TXWVCAIHXFCLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-14-9-10-15(19)13-18(14)25(21,22)20-11-5-6-12-24-17-8-4-3-7-16(17)23-2/h3-4,7-10,13,20H,11-12H2,1-2H3.
What are the key properties of 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide?
5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide has a molecular weight of 379.87 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 90575738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).