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

C17H18Cl2N2O4S — CID 70194544

IUPACtrans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@H]1CC(S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H18Cl2N2O4S/c1-25-14-8-11(7-12(14)16(22)21-17(9-20)4-5-17)26(23,24)15-3-2-10(18)6-13(15)19/h2-3,6,11-12,14H,4-5,7-8H2,1H3,(H,21,22)/t11?,12-,14-/m0/s1
InChIKeyMDEJHLHNRVYZRT-WGIUUAEBSA-N
MW417.31 g/mol
LogP2.73
Rot. Bonds5

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

trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 70194544) has the molecular formula C17H18Cl2N2O4S and a molecular weight of 417.31 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
PubChem CID70194544
Molecular FormulaC17H18Cl2N2O4S
Molecular Weight417.31 g/mol
Exact Mass416.04
IUPAC Nametrans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@H]1CC(S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H18Cl2N2O4S/c1-25-14-8-11(7-12(14)16(22)21-17(9-20)4-5-17)26(23,24)15-3-2-10(18)6-13(15)19/h2-3,6,11-12,14H,4-5,7-8H2,1H3,(H,21,22)/t11?,12-,14-/m0/s1
InChIKeyMDEJHLHNRVYZRT-WGIUUAEBSA-N
XLogP2.73
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 70194544) is trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide is CO[C@H]1CC(S(=O)(=O)c2ccc(Cl)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
The InChIKey is MDEJHLHNRVYZRT-WGIUUAEBSA-N. The full InChI is InChI=1S/C17H18Cl2N2O4S/c1-25-14-8-11(7-12(14)16(22)21-17(9-20)4-5-17)26(23,24)15-3-2-10(18)6-13(15)19/h2-3,6,11-12,14H,4-5,7-8H2,1H3,(H,21,22)/t11?,12-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide?
trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 417.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 70194544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).