(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide

C20H21F2NO2S — CID 97064234

IUPAC(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C20H21F2NO2S/c1-13(26-16-6-4-15(25-2)5-7-16)19(24)23-12-20(9-10-20)17-8-3-14(21)11-18(17)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyQUVQFJWUIIWRBA-ZDUSSCGKSA-N
MW377.46 g/mol
LogP4.30
Rot. Bonds7

About (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide

(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 97064234) has the molecular formula C20H21F2NO2S and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID97064234
Molecular FormulaC20H21F2NO2S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C20H21F2NO2S/c1-13(26-16-6-4-15(25-2)5-7-16)19(24)23-12-20(9-10-20)17-8-3-14(21)11-18(17)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyQUVQFJWUIIWRBA-ZDUSSCGKSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]propanamide;hydrochloride
CID 120873749
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 51546951
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066556
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
ethyl N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]carbamate
CID 110479352
N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-3-methyl-2-pyridin-4-ylbutanamide
CID 119036910
(2R)-N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-methoxypropanamide
CID 97330719
N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-3-hydroxy-4-methylpentanamide
CID 75393986
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122008220

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide (CID 97064234) is (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is QUVQFJWUIIWRBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F2NO2S/c1-13(26-16-6-4-15(25-2)5-7-16)19(24)23-12-20(9-10-20)17-8-3-14(21)11-18(17)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 377.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 97064234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).