(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide

C34H36Cl4N4O8S2 — CID 160604856

IUPAC(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/2C17H18Cl2N2O4S/c2*1-25-14-8-11(7-12(14)16(22)21-17(9-20)4-5-17)26(23,24)15-3-2-10(18)6-13(15)19/h2*2-3,6,11-12,14H,4-5,7-8H2,1H3,(H,21,22)/t2*11-,12-,14-/m10/s1
InChIKeyRESZDQCOPGILRU-KBQBWQKCSA-N
MW834.63 g/mol
LogP5.47
Rot. Bonds10

About (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 160604856) has the molecular formula C34H36Cl4N4O8S2 and a molecular weight of 834.63 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
PubChem CID160604856
Molecular FormulaC34H36Cl4N4O8S2
Molecular Weight834.63 g/mol
Exact Mass832.07
IUPAC Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/2C17H18Cl2N2O4S/c2*1-25-14-8-11(7-12(14)16(22)21-17(9-20)4-5-17)26(23,24)15-3-2-10(18)6-13(15)19/h2*2-3,6,11-12,14H,4-5,7-8H2,1H3,(H,21,22)/t2*11-,12-,14-/m10/s1
InChIKeyRESZDQCOPGILRU-KBQBWQKCSA-N
XLogP5.47
TPSA192.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 160604856) is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
The InChIKey is RESZDQCOPGILRU-KBQBWQKCSA-N. The full InChI is InChI=1S/2C17H18Cl2N2O4S/c2*1-25-14-8-11(7-12(14)16(22)21-17(9-20)4-5-17)26(23,24)15-3-2-10(18)6-13(15)19/h2*2-3,6,11-12,14H,4-5,7-8H2,1H3,(H,21,22)/t2*11-,12-,14-/m10/s1.
What are the key properties of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 834.63 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 160604856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).