[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate

C23H20ClF3N2O5S — CID 166671881

IUPAC[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate
SMILESNC(=O)OCC1=C[C@@H]2CCC(C1)[C@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C23H20ClF3N2O5S/c24-16-4-3-14(22(30)29-15-8-17(25)20(27)18(26)9-15)7-19(16)35(32,33)21-12-1-2-13(21)6-11(5-12)10-34-23(28)31/h3-5,7-9,12-13,21H,1-2,6,10H2,(H2,28,31)(H,29,30)/t12-,13?,21-/m0/s1
InChIKeySIIYCLKNTTZSIB-WRSGWIBUSA-N
MW528.94 g/mol
LogP4.60
Rot. Bonds6

About [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate

[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate (PubChem CID 166671881) has the molecular formula C23H20ClF3N2O5S and a molecular weight of 528.94 g/mol. Its IUPAC name is [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate.

Molecular Properties

Compound Name[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate
PubChem CID166671881
Molecular FormulaC23H20ClF3N2O5S
Molecular Weight528.94 g/mol
Exact Mass528.07
IUPAC Name[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate
SMILESNC(=O)OCC1=C[C@@H]2CCC(C1)[C@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C23H20ClF3N2O5S/c24-16-4-3-14(22(30)29-15-8-17(25)20(27)18(26)9-15)7-19(16)35(32,33)21-12-1-2-13(21)6-11(5-12)10-34-23(28)31/h3-5,7-9,12-13,21H,1-2,6,10H2,(H2,28,31)(H,29,30)/t12-,13?,21-/m0/s1
InChIKeySIIYCLKNTTZSIB-WRSGWIBUSA-N
XLogP4.60
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.94
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148648385
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
(2Z)-2-[7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 174028965
3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 140808401
3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130401803
3-[[(1S)-3-(2-benzyl-4-methyl-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130402386
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119
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
[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate
CID 130425306
[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 [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate?
The IUPAC name of [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate (CID 166671881) is [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate.
What is the SMILES notation for [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate?
The canonical SMILES for [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate is NC(=O)OCC1=C[C@@H]2CCC(C1)[C@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate?
The InChIKey is SIIYCLKNTTZSIB-WRSGWIBUSA-N. The full InChI is InChI=1S/C23H20ClF3N2O5S/c24-16-4-3-14(22(30)29-15-8-17(25)20(27)18(26)9-15)7-19(16)35(32,33)21-12-1-2-13(21)6-11(5-12)10-34-23(28)31/h3-5,7-9,12-13,21H,1-2,6,10H2,(H2,28,31)(H,29,30)/t12-,13?,21-/m0/s1.
What are the key properties of [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate?
[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate has a molecular weight of 528.94 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate is sourced from PubChem (CID 166671881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).