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

C28H31ClF2N2O6S — CID 166736055

IUPAC4-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
SMILESC[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)CNC(=O)C1CC(O)C1
InChIInChI=1S/C28H31ClF2N2O6S/c1-14-6-17-10-20(12-21(14)28(17,37)13-32-26(35)16-7-19(34)8-16)40(38,39)25-9-15(2-4-22(25)29)27(36)33-18-3-5-23(30)24(31)11-18/h2-5,9,11,14,16-17,19-21,34,37H,6-8,10,12-13H2,1H3,(H,32,35)(H,33,36)/t14-,16?,17?,19?,20?,21?,28+/m0/s1
InChIKeyJMDBUUKMFOZPQK-PCDGZFCVSA-N
MW597.08 g/mol
LogP3.70
Rot. Bonds7

About 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

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 (PubChem CID 166736055) has the molecular formula C28H31ClF2N2O6S and a molecular weight of 597.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID166736055
Molecular FormulaC28H31ClF2N2O6S
Molecular Weight597.08 g/mol
Exact Mass596.16
IUPAC Name4-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
SMILESC[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)CNC(=O)C1CC(O)C1
InChIInChI=1S/C28H31ClF2N2O6S/c1-14-6-17-10-20(12-21(14)28(17,37)13-32-26(35)16-7-19(34)8-16)40(38,39)25-9-15(2-4-22(25)29)27(36)33-18-3-5-23(30)24(31)11-18/h2-5,9,11,14,16-17,19-21,34,37H,6-8,10,12-13H2,1H3,(H,32,35)(H,33,36)/t14-,16?,17?,19?,20?,21?,28+/m0/s1
InChIKeyJMDBUUKMFOZPQK-PCDGZFCVSA-N
XLogP3.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.08
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130402165
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
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-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 166736044
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-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 142538094
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-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409791
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)CNC(=O)C1CC(O)C1.
What is the InChIKey of 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?
The InChIKey is JMDBUUKMFOZPQK-PCDGZFCVSA-N. The full InChI is InChI=1S/C28H31ClF2N2O6S/c1-14-6-17-10-20(12-21(14)28(17,37)13-32-26(35)16-7-19(34)8-16)40(38,39)25-9-15(2-4-22(25)29)27(36)33-18-3-5-23(30)24(31)11-18/h2-5,9,11,14,16-17,19-21,34,37H,6-8,10,12-13H2,1H3,(H,32,35)(H,33,36)/t14-,16?,17?,19?,20?,21?,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.08 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166736055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).