5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide

C22H23ClFNO5S — CID 167488773

IUPAC5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)ccc2O1
InChIInChI=1S/C22H23ClFNO5S/c1-13-8-15-9-16(6-7-20(15)30-13)31(27,28)25-22(26)17-10-18(23)21(11-19(17)24)29-12-14-4-2-3-5-14/h6-7,9-11,13-14H,2-5,8,12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyFCPQMGCXNAXPST-ZDUSSCGKSA-N
MW467.95 g/mol
LogP4.49
Rot. Bonds6

About 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide (PubChem CID 167488773) has the molecular formula C22H23ClFNO5S and a molecular weight of 467.95 g/mol. Its IUPAC name is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide
PubChem CID167488773
Molecular FormulaC22H23ClFNO5S
Molecular Weight467.95 g/mol
Exact Mass467.10
IUPAC Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)ccc2O1
InChIInChI=1S/C22H23ClFNO5S/c1-13-8-15-9-16(6-7-20(15)30-13)31(27,28)25-22(26)17-10-18(23)21(11-19(17)24)29-12-14-4-2-3-5-14/h6-7,9-11,13-14H,2-5,8,12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyFCPQMGCXNAXPST-ZDUSSCGKSA-N
XLogP4.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide?
The IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide (CID 167488773) is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide.
What is the SMILES notation for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide?
The canonical SMILES for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide is C[C@H]1Cc2cc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)ccc2O1.
What is the InChIKey of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide?
The InChIKey is FCPQMGCXNAXPST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClFNO5S/c1-13-8-15-9-16(6-7-20(15)30-13)31(27,28)25-22(26)17-10-18(23)21(11-19(17)24)29-12-14-4-2-3-5-14/h6-7,9-11,13-14H,2-5,8,12H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide?
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide has a molecular weight of 467.95 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 167488773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).