[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

C24H27Cl2F3N2O5S — CID 169426164

IUPAC[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1.Cl
InChIInChI=1S/C24H26ClF3N2O5S.ClH/c1-12(2)22(29)24(32)35-15-4-6-16(7-5-15)36(33,34)20-9-13(3-8-17(20)25)23(31)30-14-10-18(26)21(28)19(27)11-14;/h3,8-12,15-16,22H,4-7,29H2,1-2H3,(H,30,31);1H/t15?,16?,22-;/m0./s1
InChIKeyCGPCQVKCDWXFOS-IJEHVRFISA-N
MW583.46 g/mol
LogP5.04
Rot. Bonds7

About [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride

[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 169426164) has the molecular formula C24H27Cl2F3N2O5S and a molecular weight of 583.46 g/mol. Its IUPAC name is [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID169426164
Molecular FormulaC24H27Cl2F3N2O5S
Molecular Weight583.46 g/mol
Exact Mass582.10
IUPAC Name[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OC1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1.Cl
InChIInChI=1S/C24H26ClF3N2O5S.ClH/c1-12(2)22(29)24(32)35-15-4-6-16(7-5-15)36(33,34)20-9-13(3-8-17(20)25)23(31)30-14-10-18(26)21(28)19(27)11-14;/h3,8-12,15-16,22H,4-7,29H2,1-2H3,(H,30,31);1H/t15?,16?,22-;/m0./s1
InChIKeyCGPCQVKCDWXFOS-IJEHVRFISA-N
XLogP5.04
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
4-chloro-3-[[8-[(1R,2R)-1,2-dihydroxypropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148909229
4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170079595
tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130425142
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxypropoxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170075836
3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130425355
4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 142538231
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
(2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid
CID 130402046

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 169426164) is [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OC1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1.Cl.
What is the InChIKey of [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is CGPCQVKCDWXFOS-IJEHVRFISA-N. The full InChI is InChI=1S/C24H26ClF3N2O5S.ClH/c1-12(2)22(29)24(32)35-15-4-6-16(7-5-15)36(33,34)20-9-13(3-8-17(20)25)23(31)30-14-10-18(26)21(28)19(27)11-14;/h3,8-12,15-16,22H,4-7,29H2,1-2H3,(H,30,31);1H/t15?,16?,22-;/m0./s1.
What are the key properties of [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 583.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 169426164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).