4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C28H25ClF3NO5S — CID 130402370

IUPAC4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@@H]2CC(O)(C(O)c2ccccc2)C3)c1
InChIInChI=1S/C28H25ClF3NO5S/c29-20-9-8-16(27(35)33-19-11-21(30)24(32)22(31)12-19)10-23(20)39(37,38)25-17-6-7-18(25)14-28(36,13-17)26(34)15-4-2-1-3-5-15/h1-5,8-12,17-18,25-26,34,36H,6-7,13-14H2,(H,33,35)/t17-,18?,25?,26?,28?/m1/s1
InChIKeyWHBZRDHSOUKUJI-YCWLSPJJSA-N
MW580.02 g/mol
LogP5.44
Rot. Bonds6

About 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402370) has the molecular formula C28H25ClF3NO5S and a molecular weight of 580.02 g/mol. Its IUPAC name is 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130402370
Molecular FormulaC28H25ClF3NO5S
Molecular Weight580.02 g/mol
Exact Mass579.11
IUPAC Name4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@@H]2CC(O)(C(O)c2ccccc2)C3)c1
InChIInChI=1S/C28H25ClF3NO5S/c29-20-9-8-16(27(35)33-19-11-21(30)24(32)22(31)12-19)10-23(20)39(37,38)25-17-6-7-18(25)14-28(36,13-17)26(34)15-4-2-1-3-5-15/h1-5,8-12,17-18,25-26,34,36H,6-7,13-14H2,(H,33,35)/t17-,18?,25?,26?,28?/m1/s1
InChIKeyWHBZRDHSOUKUJI-YCWLSPJJSA-N
XLogP5.44
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.02
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402372
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
4-chloro-3-[[3-(hydroxymethyl)-3-(methylideneamino)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 147456635
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402394
1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide
CID 130397548
4-chloro-3-[[(1S,2S,7R)-2-ethynyl-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 167247007
4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130424976
4-chloro-3-[[(5S)-3-hydroxy-3-(2-hydroxyethoxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397596
[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-methylcarbamate
CID 138479822

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402370) is 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@@H]2CC(O)(C(O)c2ccccc2)C3)c1.
What is the InChIKey of 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is WHBZRDHSOUKUJI-YCWLSPJJSA-N. The full InChI is InChI=1S/C28H25ClF3NO5S/c29-20-9-8-16(27(35)33-19-11-21(30)24(32)22(31)12-19)10-23(20)39(37,38)25-17-6-7-18(25)14-28(36,13-17)26(34)15-4-2-1-3-5-15/h1-5,8-12,17-18,25-26,34,36H,6-7,13-14H2,(H,33,35)/t17-,18?,25?,26?,28?/m1/s1.
What are the key properties of 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 580.02 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).