(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide

C42H42Cl2N8O10S2 — CID 160835948

IUPAC(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2COc2ccc(=O)[nH]n2)CC1.N#CC1(NC(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2COc2ccc(=O)[nH]n2)CC1
InChIInChI=1S/2C21H21ClN4O5S/c2*22-16-3-1-2-4-17(16)32(29,30)14-9-13(11-31-19-6-5-18(27)25-26-19)15(10-14)20(28)24-21(12-23)7-8-21/h2*1-6,13-15H,7-11H2,(H,24,28)(H,25,27)/t13-,14+,15+;13-,14-,15+/m00/s1
InChIKeySHKJODZAEIXVQR-UHDHOPKSSA-N
MW953.88 g/mol
LogP3.69
Rot. Bonds14

About (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide

(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide (PubChem CID 160835948) has the molecular formula C42H42Cl2N8O10S2 and a molecular weight of 953.88 g/mol. Its IUPAC name is (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide
PubChem CID160835948
Molecular FormulaC42H42Cl2N8O10S2
Molecular Weight953.88 g/mol
Exact Mass952.18
IUPAC Name(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2COc2ccc(=O)[nH]n2)CC1.N#CC1(NC(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2COc2ccc(=O)[nH]n2)CC1
InChIInChI=1S/2C21H21ClN4O5S/c2*22-16-3-1-2-4-17(16)32(29,30)14-9-13(11-31-19-6-5-18(27)25-26-19)15(10-14)20(28)24-21(12-23)7-8-21/h2*1-6,13-15H,7-11H2,(H,24,28)(H,25,27)/t13-,14+,15+;13-,14-,15+/m00/s1
InChIKeySHKJODZAEIXVQR-UHDHOPKSSA-N
XLogP3.69
TPSA284.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.88
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid
CID 90105465
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
CID 59619469
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 59619465
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 66918826
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619228
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[2-[5-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohepten-1-yl]ethyl]cyclopentane-1-carboxamide
CID 91227721
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
CID 51033209
1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 70194544

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide (CID 160835948) is (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2COc2ccc(=O)[nH]n2)CC1.N#CC1(NC(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2COc2ccc(=O)[nH]n2)CC1.
What is the InChIKey of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide?
The InChIKey is SHKJODZAEIXVQR-UHDHOPKSSA-N. The full InChI is InChI=1S/2C21H21ClN4O5S/c2*22-16-3-1-2-4-17(16)32(29,30)14-9-13(11-31-19-6-5-18(27)25-26-19)15(10-14)20(28)24-21(12-23)7-8-21/h2*1-6,13-15H,7-11H2,(H,24,28)(H,25,27)/t13-,14+,15+;13-,14-,15+/m00/s1.
What are the key properties of (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide?
(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide has a molecular weight of 953.88 g/mol, XLogP of 3.69, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide;(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(6-oxo-1H-pyridazin-3-yl)oxymethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 160835948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).