(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide

C16H12Cl3N3OS — CID 7225718

IUPAC(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl3N3OS/c1-8(15(23)20-12-5-10(18)4-11(19)6-12)24-16-21-13-3-2-9(17)7-14(13)22-16/h2-8H,1H3,(H,20,23)(H,21,22)/t8-/m0/s1
InChIKeyUSZQLRKZWOICAF-QMMMGPOBSA-N
MW400.72 g/mol
LogP5.64
Rot. Bonds4

About (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide (PubChem CID 7225718) has the molecular formula C16H12Cl3N3OS and a molecular weight of 400.72 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
PubChem CID7225718
Molecular FormulaC16H12Cl3N3OS
Molecular Weight400.72 g/mol
Exact Mass398.98
IUPAC Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl3N3OS/c1-8(15(23)20-12-5-10(18)4-11(19)6-12)24-16-21-13-3-2-9(17)7-14(13)22-16/h2-8H,1H3,(H,20,23)(H,21,22)/t8-/m0/s1
InChIKeyUSZQLRKZWOICAF-QMMMGPOBSA-N
XLogP5.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
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CID 7225818
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2618052
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,5-dichlorophenyl)propanamide
CID 16539514
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 9267560
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
(2R)-N-(3,5-dichlorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide (CID 7225718) is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide is C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
The InChIKey is USZQLRKZWOICAF-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12Cl3N3OS/c1-8(15(23)20-12-5-10(18)4-11(19)6-12)24-16-21-13-3-2-9(17)7-14(13)22-16/h2-8H,1H3,(H,20,23)(H,21,22)/t8-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide?
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide has a molecular weight of 400.72 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide is sourced from PubChem (CID 7225718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).