1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid

C18H23ClN2O5S — CID 90106215

IUPAC1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C13H17ClO3S.C5H6N2O2/c1-9-7-10(8-12(9)17-2)18(15,16)13-6-4-3-5-11(13)14;6-3-5(1-2-5)7-4(8)9/h3-6,9-10,12H,7-8H2,1-2H3;7H,1-2H2,(H,8,9)/t9-,10-,12-;/m1./s1
InChIKeyUYLHERGTIJMKBV-TXULWXBWSA-N
MW414.91 g/mol
LogP3.24
Rot. Bonds4

About 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid

1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid (PubChem CID 90106215) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid.

Molecular Properties

Compound Name1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid
PubChem CID90106215
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Name1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C13H17ClO3S.C5H6N2O2/c1-9-7-10(8-12(9)17-2)18(15,16)13-6-4-3-5-11(13)14;6-3-5(1-2-5)7-4(8)9/h3-6,9-10,12H,7-8H2,1-2H3;7H,1-2H2,(H,8,9)/t9-,10-,12-;/m1./s1
InChIKeyUYLHERGTIJMKBV-TXULWXBWSA-N
XLogP3.24
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid with MolForge

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Related Compounds

(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 70194544
(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
N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 75299609
(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene
CID 90106430
trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163920589
1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid
CID 90106537
(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
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate
CID 121281638

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid?
The IUPAC name of 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid (CID 90106215) is 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid.
What is the SMILES notation for 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid?
The canonical SMILES for 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C.N#CC1(NC(=O)O)CC1.
What is the InChIKey of 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid?
The InChIKey is UYLHERGTIJMKBV-TXULWXBWSA-N. The full InChI is InChI=1S/C13H17ClO3S.C5H6N2O2/c1-9-7-10(8-12(9)17-2)18(15,16)13-6-4-3-5-11(13)14;6-3-5(1-2-5)7-4(8)9/h3-6,9-10,12H,7-8H2,1-2H3;7H,1-2H2,(H,8,9)/t9-,10-,12-;/m1./s1.
What are the key properties of 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid?
1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid has a molecular weight of 414.91 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid is sourced from PubChem (CID 90106215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).