[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate

C23H22ClF3N2O5S — CID 130425306

IUPAC[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@H]1CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C23H22ClF3N2O5S/c1-28-23(31)34-10-13-6-11-2-4-15(13)21(11)35(32,33)19-7-12(3-5-16(19)24)22(30)29-14-8-17(25)20(27)18(26)9-14/h3,5,7-9,11,13,15,21H,2,4,6,10H2,1H3,(H,28,31)(H,29,30)/t11?,13-,15?,21-/m1/s1
InChIKeyJZCXPCQMUOCPNV-MGKKDLKOSA-N
MW530.95 g/mol
LogP4.55
Rot. Bonds6

About [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate

[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate (PubChem CID 130425306) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate
PubChem CID130425306
Molecular FormulaC23H22ClF3N2O5S
Molecular Weight530.95 g/mol
Exact Mass530.09
IUPAC Name[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@H]1CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C23H22ClF3N2O5S/c1-28-23(31)34-10-13-6-11-2-4-15(13)21(11)35(32,33)19-7-12(3-5-16(19)24)22(30)29-14-8-17(25)20(27)18(26)9-14/h3,5,7-9,11,13,15,21H,2,4,6,10H2,1H3,(H,28,31)(H,29,30)/t11?,13-,15?,21-/m1/s1
InChIKeyJZCXPCQMUOCPNV-MGKKDLKOSA-N
XLogP4.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
CID 154959420
[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-methylcarbamate
CID 138479822
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130425397
[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
CID 130402221
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
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
[(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
4-chloro-3-[[(5S)-3-hydroxy-3-(2-hydroxyethoxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397596

Frequently Asked Questions

What is the IUPAC name of [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate?
The IUPAC name of [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate (CID 130425306) is [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate.
What is the SMILES notation for [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate?
The canonical SMILES for [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate is CNC(=O)OC[C@H]1CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate?
The InChIKey is JZCXPCQMUOCPNV-MGKKDLKOSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c1-28-23(31)34-10-13-6-11-2-4-15(13)21(11)35(32,33)19-7-12(3-5-16(19)24)22(30)29-14-8-17(25)20(27)18(26)9-14/h3,5,7-9,11,13,15,21H,2,4,6,10H2,1H3,(H,28,31)(H,29,30)/t11?,13-,15?,21-/m1/s1.
What are the key properties of [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate?
[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate has a molecular weight of 530.95 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate is sourced from PubChem (CID 130425306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).