4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C22H18ClF3N2O4S — CID 130425401

IUPAC4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESN#C[C@@]1(CO)CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H18ClF3N2O4S/c23-15-4-2-11(21(30)28-13-6-16(24)19(26)17(25)7-13)5-18(15)33(31,32)20-12-1-3-14(20)22(8-12,9-27)10-29/h2,4-7,12,14,20,29H,1,3,8,10H2,(H,28,30)/t12?,14?,20-,22-/m1/s1
InChIKeyMTIRDPNSSRWXGK-JBQUVEJTSA-N
MW498.91 g/mol
LogP4.08
Rot. Bonds5

About 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425401) has the molecular formula C22H18ClF3N2O4S and a molecular weight of 498.91 g/mol. Its IUPAC name is 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130425401
Molecular FormulaC22H18ClF3N2O4S
Molecular Weight498.91 g/mol
Exact Mass498.06
IUPAC Name4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESN#C[C@@]1(CO)CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H18ClF3N2O4S/c23-15-4-2-11(21(30)28-13-6-16(24)19(26)17(25)7-13)5-18(15)33(31,32)20-12-1-3-14(20)22(8-12,9-27)10-29/h2,4-7,12,14,20,29H,1,3,8,10H2,(H,28,30)/t12?,14?,20-,22-/m1/s1
InChIKeyMTIRDPNSSRWXGK-JBQUVEJTSA-N
XLogP4.08
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130424976
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
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-[[3-(hydroxymethyl)-3-(methylideneamino)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 147456635
[(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate
CID 167246579
[(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 130425157
4-chloro-3-[[(5S)-3-hydroxy-3-(2-hydroxyethoxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397596
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
(2Z)-2-[7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 174028965
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130425401) is 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is N#C[C@@]1(CO)CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is MTIRDPNSSRWXGK-JBQUVEJTSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S/c23-15-4-2-11(21(30)28-13-6-16(24)19(26)17(25)7-13)5-18(15)33(31,32)20-12-1-3-14(20)22(8-12,9-27)10-29/h2,4-7,12,14,20,29H,1,3,8,10H2,(H,28,30)/t12?,14?,20-,22-/m1/s1.
What are the key properties of 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 498.91 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).