N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide

C14H11Cl3N2OS — CID 1130366

IUPACN-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](Sc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1
InChIInChI=1S/C14H11Cl3N2OS/c15-14(16,17)13(21-11-6-2-1-3-7-11)19-12(20)10-5-4-8-18-9-10/h1-9,13H,(H,19,20)/t13-/m0/s1
InChIKeyVBQKVFLXXIVAFA-ZDUSSCGKSA-N
MW361.68 g/mol
LogP4.30
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide

N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide (PubChem CID 1130366) has the molecular formula C14H11Cl3N2OS and a molecular weight of 361.68 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide
PubChem CID1130366
Molecular FormulaC14H11Cl3N2OS
Molecular Weight361.68 g/mol
Exact Mass359.97
IUPAC NameN-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](Sc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1
InChIInChI=1S/C14H11Cl3N2OS/c15-14(16,17)13(21-11-6-2-1-3-7-11)19-12(20)10-5-4-8-18-9-10/h1-9,13H,(H,19,20)/t13-/m0/s1
InChIKeyVBQKVFLXXIVAFA-ZDUSSCGKSA-N
XLogP4.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide
CID 3540666
N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
CID 2830410
N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide
CID 99670539
N-(2,2,2-trichloro-1-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 5001889
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
CID 113274720
2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide
CID 44723769
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
N-[(4-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 51151137
N-[(2S)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 54216769
N-[(3,4-dimethylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 43010004

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide (CID 1130366) is N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide is O=C(N[C@@H](Sc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide?
The InChIKey is VBQKVFLXXIVAFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11Cl3N2OS/c15-14(16,17)13(21-11-6-2-1-3-7-11)19-12(20)10-5-4-8-18-9-10/h1-9,13H,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide?
N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide has a molecular weight of 361.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 1130366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).