(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

C17H15ClN4O4S — CID 7246678

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)[nH]c2c1
InChIInChI=1S/C17H15ClN4O4S/c1-9(16(23)19-13-5-3-10(22(24)25)7-12(13)18)27-17-20-14-6-4-11(26-2)8-15(14)21-17/h3-9H,1-2H3,(H,19,23)(H,20,21)/t9-/m0/s1
InChIKeyNJPVCILZDIRUFK-VIFPVBQESA-N
MW406.85 g/mol
LogP4.25
Rot. Bonds6

About (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 7246678) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
PubChem CID7246678
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)[nH]c2c1
InChIInChI=1S/C17H15ClN4O4S/c1-9(16(23)19-13-5-3-10(22(24)25)7-12(13)18)27-17-20-14-6-4-11(26-2)8-15(14)21-17/h3-9H,1-2H3,(H,19,23)(H,20,21)/t9-/m0/s1
InChIKeyNJPVCILZDIRUFK-VIFPVBQESA-N
XLogP4.25
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7756147
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
(2R)-N-(2-chloro-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 29332135
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 23942554
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 7246678) is (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is COc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)[nH]c2c1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is NJPVCILZDIRUFK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-9(16(23)19-13-5-3-10(22(24)25)7-12(13)18)27-17-20-14-6-4-11(26-2)8-15(14)21-17/h3-9H,1-2H3,(H,19,23)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 406.85 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7246678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).