[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate

C28H24ClN3O5S — CID 142446825

IUPAC[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCc2ccc([C@@H]3C[C@H]3C(=O)Nc3ccc4cncc(Cl)c4c3)cc2)cc1
InChIInChI=1S/C28H24ClN3O5S/c1-17-2-10-22(11-3-17)38(35,36)32-28(34)37-16-18-4-6-19(7-5-18)23-13-25(23)27(33)31-21-9-8-20-14-30-15-26(29)24(20)12-21/h2-12,14-15,23,25H,13,16H2,1H3,(H,31,33)(H,32,34)/t23-,25+/m0/s1
InChIKeySZJYMVNRDFKBQP-UKILVPOCSA-N
MW550.04 g/mol
LogP5.55
Rot. Bonds7

About [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate

[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 142446825) has the molecular formula C28H24ClN3O5S and a molecular weight of 550.04 g/mol. Its IUPAC name is [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID142446825
Molecular FormulaC28H24ClN3O5S
Molecular Weight550.04 g/mol
Exact Mass549.11
IUPAC Name[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCc2ccc([C@@H]3C[C@H]3C(=O)Nc3ccc4cncc(Cl)c4c3)cc2)cc1
InChIInChI=1S/C28H24ClN3O5S/c1-17-2-10-22(11-3-17)38(35,36)32-28(34)37-16-18-4-6-19(7-5-18)23-13-25(23)27(33)31-21-9-8-20-14-30-15-26(29)24(20)12-21/h2-12,14-15,23,25H,13,16H2,1H3,(H,31,33)(H,32,34)/t23-,25+/m0/s1
InChIKeySZJYMVNRDFKBQP-UKILVPOCSA-N
XLogP5.55
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.04
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate with MolForge

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Related Compounds

N-(4-chloroisoquinolin-6-yl)-2-[4-[(5-chloro-2-pyridinyl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 155370542
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
trans-(1R,2R)-2-[4-[[5-[(dimethylamino)methyl]-2-pyridinyl]sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 170036776
cis-(1R,2S)-N-(4-methylisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 146477972
trans-(1R,2R)-N-(4-ethylisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 170036729
N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
CID 142446931
(2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
CID 142446912
trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 146477904
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
N-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778271
2-(4-chlorophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 19401715
2-(4-fluorophenyl)-N-[4-[4-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 164531756

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate (CID 142446825) is [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([C@@H]3C[C@H]3C(=O)Nc3ccc4cncc(Cl)c4c3)cc2)cc1.
What is the InChIKey of [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is SZJYMVNRDFKBQP-UKILVPOCSA-N. The full InChI is InChI=1S/C28H24ClN3O5S/c1-17-2-10-22(11-3-17)38(35,36)32-28(34)37-16-18-4-6-19(7-5-18)23-13-25(23)27(33)31-21-9-8-20-14-30-15-26(29)24(20)12-21/h2-12,14-15,23,25H,13,16H2,1H3,(H,31,33)(H,32,34)/t23-,25+/m0/s1.
What are the key properties of [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate?
[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 550.04 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 142446825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).