methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide

C16H24Cl3NOS — CID 169428087

IUPACmethane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
SMILESC.CC[C@@]1(C(=O)NC(C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl.S
InChIInChI=1S/C15H18Cl3NO.CH4.H2S/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11;;/h5-10H,4H2,1-3H3,(H,19,20);1H4;1H2/t9?,10-,14+;;/m1../s1
InChIKeyOIFNTTKKXODMAC-AGAWJUJHSA-N
MW384.80 g/mol
LogP5.49
Rot. Bonds4

About methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide

methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide (PubChem CID 169428087) has the molecular formula C16H24Cl3NOS and a molecular weight of 384.80 g/mol. Its IUPAC name is methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namemethane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
PubChem CID169428087
Molecular FormulaC16H24Cl3NOS
Molecular Weight384.80 g/mol
Exact Mass383.06
IUPAC Namemethane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
SMILESC.CC[C@@]1(C(=O)NC(C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl.S
InChIInChI=1S/C15H18Cl3NO.CH4.H2S/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11;;/h5-10H,4H2,1-3H3,(H,19,20);1H4;1H2/t9?,10-,14+;;/m1../s1
InChIKeyOIFNTTKKXODMAC-AGAWJUJHSA-N
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
CID 163948373
trans-(1S,3R)-2,2-dichloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
CID 24805345
2-chloro-N-[1-(4-chlorophenyl)ethyl]-1,2,3-trimethylcyclopropane-1-carboxamide;ethane
CID 142084166
2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-3-ethyl-3-methylcyclopropane-1-carboxamide
CID 18433836
1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095918
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylpyrrolidine-3-carboxamide
CID 81354852
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylurea
CID 94700038
2-(4-chlorophenyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236026
N-[1-(4-chlorophenyl)ethyl]-2-(propylamino)acetamide
CID 60648459
N-[1-(4-chlorophenyl)ethyl]-2-methoxyacetamide
CID 18374039

Frequently Asked Questions

What is the IUPAC name of methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide?
The IUPAC name of methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide (CID 169428087) is methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide.
What is the SMILES notation for methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide?
The canonical SMILES for methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide is C.CC[C@@]1(C(=O)NC(C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl.S.
What is the InChIKey of methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide?
The InChIKey is OIFNTTKKXODMAC-AGAWJUJHSA-N. The full InChI is InChI=1S/C15H18Cl3NO.CH4.H2S/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11;;/h5-10H,4H2,1-3H3,(H,19,20);1H4;1H2/t9?,10-,14+;;/m1../s1.
What are the key properties of methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide?
methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide has a molecular weight of 384.80 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;sulfane;trans-(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 169428087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).