3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide

C13H15Cl4NOS — CID 2302472

IUPAC3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
SMILESCC(C)CC(=O)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4NOS/c1-8(2)7-11(19)18-12(13(15,16)17)20-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyGXPGVJNNZAKIEM-GFCCVEGCSA-N
MW375.15 g/mol
LogP5.29
Rot. Bonds5

About 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide

3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide (PubChem CID 2302472) has the molecular formula C13H15Cl4NOS and a molecular weight of 375.15 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
PubChem CID2302472
Molecular FormulaC13H15Cl4NOS
Molecular Weight375.15 g/mol
Exact Mass372.96
IUPAC Name3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
SMILESCC(C)CC(=O)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4NOS/c1-8(2)7-11(19)18-12(13(15,16)17)20-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyGXPGVJNNZAKIEM-GFCCVEGCSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.15
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide
CID 2831117
4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 2252645
S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
CID 44786771
N-[2-(4-chlorophenyl)-1-phenylethyl]-3-methylbutanamide
CID 60548268
(3R)-3-(4-chlorophenyl)sulfanylbutanoate
CID 7557534
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide
CID 4581510
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide?
The IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide (CID 2302472) is 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide is CC(C)CC(=O)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide?
The InChIKey is GXPGVJNNZAKIEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15Cl4NOS/c1-8(2)7-11(19)18-12(13(15,16)17)20-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide?
3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide has a molecular weight of 375.15 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide is sourced from PubChem (CID 2302472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).