4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C27H32ClF2NO7S — CID 166736308

IUPAC4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
SMILESC[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)COC[C@@H](O)[C@@H](C)O
InChIInChI=1S/C27H32ClF2NO7S/c1-14-7-17-9-19(11-20(14)27(17,35)13-38-12-24(33)15(2)32)39(36,37)25-8-16(3-5-21(25)28)26(34)31-18-4-6-22(29)23(30)10-18/h3-6,8,10,14-15,17,19-20,24,32-33,35H,7,9,11-13H2,1-2H3,(H,31,34)/t14-,15+,17?,19?,20?,24+,27+/m0/s1
InChIKeyJEHOXUXAILVPQD-FDJVOJBKSA-N
MW588.07 g/mol
LogP3.57
Rot. Bonds9

About 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 166736308) has the molecular formula C27H32ClF2NO7S and a molecular weight of 588.07 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
PubChem CID166736308
Molecular FormulaC27H32ClF2NO7S
Molecular Weight588.07 g/mol
Exact Mass587.16
IUPAC Name4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
SMILESC[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)COC[C@@H](O)[C@@H](C)O
InChIInChI=1S/C27H32ClF2NO7S/c1-14-7-17-9-19(11-20(14)27(17,35)13-38-12-24(33)15(2)32)39(36,37)25-8-16(3-5-21(25)28)26(34)31-18-4-6-22(29)23(30)10-18/h3-6,8,10,14-15,17,19-20,24,32-33,35H,7,9,11-13H2,1-2H3,(H,31,34)/t14-,15+,17?,19?,20?,24+,27+/m0/s1
InChIKeyJEHOXUXAILVPQD-FDJVOJBKSA-N
XLogP3.57
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide with MolForge

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Related Compounds

4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 174096146
4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 142538231
4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 166736044
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[[(3-hydroxycyclobutanecarbonyl)amino]methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736055
(3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid
CID 174096161
4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959406
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736020
4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
CID 130425464
4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409694
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxypropoxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170075836
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[(S)-hydroxy-(6-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736217
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[hydroxy-(4-methyl-2-pyridinyl)methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 166736308) is 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.
What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is C[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)COC[C@@H](O)[C@@H](C)O.
What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The InChIKey is JEHOXUXAILVPQD-FDJVOJBKSA-N. The full InChI is InChI=1S/C27H32ClF2NO7S/c1-14-7-17-9-19(11-20(14)27(17,35)13-38-12-24(33)15(2)32)39(36,37)25-8-16(3-5-21(25)28)26(34)31-18-4-6-22(29)23(30)10-18/h3-6,8,10,14-15,17,19-20,24,32-33,35H,7,9,11-13H2,1-2H3,(H,31,34)/t14-,15+,17?,19?,20?,24+,27+/m0/s1.
What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 588.07 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 166736308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).