(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C18H17ClF3NOS — CID 100546648

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3NOS/c1-2-16(25-15-8-6-14(19)7-9-15)17(24)23-11-12-4-3-5-13(10-12)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyUBCITPNKJHATBT-INIZCTEOSA-N
MW387.85 g/mol
LogP5.55
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 100546648) has the molecular formula C18H17ClF3NOS and a molecular weight of 387.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID100546648
Molecular FormulaC18H17ClF3NOS
Molecular Weight387.85 g/mol
Exact Mass387.07
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3NOS/c1-2-16(25-15-8-6-14(19)7-9-15)17(24)23-11-12-4-3-5-13(10-12)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyUBCITPNKJHATBT-INIZCTEOSA-N
XLogP5.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.85
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546639
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 99864872
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
4-chloro-N-[1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 42908391
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067
2-(4-chlorophenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 132663545
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]butanamide
CID 94019624
2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide
CID 133199616
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 92673749
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 100546648) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is UBCITPNKJHATBT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClF3NOS/c1-2-16(25-15-8-6-14(19)7-9-15)17(24)23-11-12-4-3-5-13(10-12)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 387.85 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 100546648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).