3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide

C24H21ClF2N2O5S — CID 70329109

IUPAC3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide
SMILESCC1Oc2ccc(S(=O)(=O)N(CCC(N)=O)c3ccc(Cl)cc3Cc3c(F)cccc3F)cc2O1
InChIInChI=1S/C24H21ClF2N2O5S/c1-14-33-22-8-6-17(13-23(22)34-14)35(31,32)29(10-9-24(28)30)21-7-5-16(25)11-15(21)12-18-19(26)3-2-4-20(18)27/h2-8,11,13-14H,9-10,12H2,1H3,(H2,28,30)
InChIKeyLSUQSVUAESHWCE-UHFFFAOYSA-N
MW522.96 g/mol
LogP4.40
Rot. Bonds8

About 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide

3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide (PubChem CID 70329109) has the molecular formula C24H21ClF2N2O5S and a molecular weight of 522.96 g/mol. Its IUPAC name is 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide.

Molecular Properties

Compound Name3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide
PubChem CID70329109
Molecular FormulaC24H21ClF2N2O5S
Molecular Weight522.96 g/mol
Exact Mass522.08
IUPAC Name3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide
SMILESCC1Oc2ccc(S(=O)(=O)N(CCC(N)=O)c3ccc(Cl)cc3Cc3c(F)cccc3F)cc2O1
InChIInChI=1S/C24H21ClF2N2O5S/c1-14-33-22-8-6-17(13-23(22)34-14)35(31,32)29(10-9-24(28)30)21-7-5-16(25)11-15(21)12-18-19(26)3-2-4-20(18)27/h2-8,11,13-14H,9-10,12H2,1H3,(H2,28,30)
InChIKeyLSUQSVUAESHWCE-UHFFFAOYSA-N
XLogP4.40
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide?
The IUPAC name of 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide (CID 70329109) is 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide.
What is the SMILES notation for 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide?
The canonical SMILES for 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide is CC1Oc2ccc(S(=O)(=O)N(CCC(N)=O)c3ccc(Cl)cc3Cc3c(F)cccc3F)cc2O1.
What is the InChIKey of 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide?
The InChIKey is LSUQSVUAESHWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O5S/c1-14-33-22-8-6-17(13-23(22)34-14)35(31,32)29(10-9-24(28)30)21-7-5-16(25)11-15(21)12-18-19(26)3-2-4-20(18)27/h2-8,11,13-14H,9-10,12H2,1H3,(H2,28,30).
What are the key properties of 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide?
3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide has a molecular weight of 522.96 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-[(2-methyl-1,3-benzodioxol-5-yl)sulfonyl]anilino]propanamide is sourced from PubChem (CID 70329109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).