trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

C18H21ClN2O5S — CID 163920589

IUPACtrans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CC(C(=O)NC3(C#N)CC3)[C@H](OC)C2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O5S/c1-25-11-3-4-16(14(19)7-11)27(23,24)12-8-13(15(9-12)26-2)17(22)21-18(10-20)5-6-18/h3-4,7,12-13,15H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,13?,15-/m1/s1
InChIKeyRABXZKRVYPJHJF-ILWWEHDPSA-N
MW412.90 g/mol
LogP2.09
Rot. Bonds6

About trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (PubChem CID 163920589) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
PubChem CID163920589
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Nametrans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CC(C(=O)NC3(C#N)CC3)[C@H](OC)C2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O5S/c1-25-11-3-4-16(14(19)7-11)27(23,24)12-8-13(15(9-12)26-2)17(22)21-18(10-20)5-6-18/h3-4,7,12-13,15H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,13?,15-/m1/s1
InChIKeyRABXZKRVYPJHJF-ILWWEHDPSA-N
XLogP2.09
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 70194544
N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 75299609
trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 70194157
(1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 66918600
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163834124
trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70195216
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 160713429
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70192383
1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid
CID 90106215
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 159181775

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (CID 163920589) is trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is COc1ccc(S(=O)(=O)[C@@H]2CC(C(=O)NC3(C#N)CC3)[C@H](OC)C2)c(Cl)c1.
What is the InChIKey of trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The InChIKey is RABXZKRVYPJHJF-ILWWEHDPSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-25-11-3-4-16(14(19)7-11)27(23,24)12-8-13(15(9-12)26-2)17(22)21-18(10-20)5-6-18/h3-4,7,12-13,15H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,13?,15-/m1/s1.
What are the key properties of trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 163920589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).