3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide

C22H21ClN2O6S — CID 55466072

IUPAC3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21ClN2O6S/c1-25(13-20(26)24-18-12-16(23)8-9-19(18)30-2)22(27)21-15(10-11-31-21)14-32(28,29)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,24,26)
InChIKeyHKWCLDPIRMFKJX-UHFFFAOYSA-N
MW476.94 g/mol
LogP3.63
Rot. Bonds8

About 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide

3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide (PubChem CID 55466072) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
PubChem CID55466072
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC Name3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21ClN2O6S/c1-25(13-20(26)24-18-12-16(23)8-9-19(18)30-2)22(27)21-15(10-11-31-21)14-32(28,29)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,24,26)
InChIKeyHKWCLDPIRMFKJX-UHFFFAOYSA-N
XLogP3.63
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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5-bromo-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 9438199
N-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)sulfonylacetamide
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2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide (CID 55466072) is 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide?
The InChIKey is HKWCLDPIRMFKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c1-25(13-20(26)24-18-12-16(23)8-9-19(18)30-2)22(27)21-15(10-11-31-21)14-32(28,29)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,24,26).
What are the key properties of 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide?
3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 55466072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).