(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide

C14H17Cl2NOS — CID 38917375

IUPAC(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCSc1ccc([C@@H](C)NC(=O)[C@@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl2NOS/c1-9(10-4-6-11(19-3)7-5-10)17-12(18)13(2)8-14(13,15)16/h4-7,9H,8H2,1-3H3,(H,17,18)/t9-,13-/m1/s1
InChIKeyPQJMMSMHDJIGSC-NOZJJQNGSA-N
MW318.27 g/mol
LogP4.17
Rot. Bonds4

About (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide

(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 38917375) has the molecular formula C14H17Cl2NOS and a molecular weight of 318.27 g/mol. Its IUPAC name is (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID38917375
Molecular FormulaC14H17Cl2NOS
Molecular Weight318.27 g/mol
Exact Mass317.04
IUPAC Name(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCSc1ccc([C@@H](C)NC(=O)[C@@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl2NOS/c1-9(10-4-6-11(19-3)7-5-10)17-12(18)13(2)8-14(13,15)16/h4-7,9H,8H2,1-3H3,(H,17,18)/t9-,13-/m1/s1
InChIKeyPQJMMSMHDJIGSC-NOZJJQNGSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[1-(4-ethoxyphenyl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 51292741
2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43698352
1-(aminomethyl)-N-[1-(4-methylsulfanylphenyl)ethyl]cyclobutane-1-carboxamide
CID 115447604
2,2-dichloro-1-methyl-N-[1-(2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 51164492
(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913
N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide
CID 54457761
(1R)-2,2-dichloro-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 39271937
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclobutanecarboxamide
CID 34483284
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
(1R)-2,2-dibromo-1-methyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 7329878
2,2-dibromo-1-methyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 3109732
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide (CID 38917375) is (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide is CSc1ccc([C@@H](C)NC(=O)[C@@]2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is PQJMMSMHDJIGSC-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H17Cl2NOS/c1-9(10-4-6-11(19-3)7-5-10)17-12(18)13(2)8-14(13,15)16/h4-7,9H,8H2,1-3H3,(H,17,18)/t9-,13-/m1/s1.
What are the key properties of (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide?
(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 318.27 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 38917375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).