(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

C18H17ClN4O4S — CID 2078688

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1
InChIInChI=1S/C18H17ClN4O4S/c1-3-27-12-5-7-14-16(9-12)22-18(21-14)28-10(2)17(24)20-15-8-11(23(25)26)4-6-13(15)19/h4-10H,3H2,1-2H3,(H,20,24)(H,21,22)/t10-/m0/s1
InChIKeyZZFMDGJQTYHDJW-JTQLQIEISA-N
MW420.88 g/mol
LogP4.64
Rot. Bonds7

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 2078688) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
PubChem CID2078688
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1
InChIInChI=1S/C18H17ClN4O4S/c1-3-27-12-5-7-14-16(9-12)22-18(21-14)28-10(2)17(24)20-15-8-11(23(25)26)4-6-13(15)19/h4-10H,3H2,1-2H3,(H,20,24)(H,21,22)/t10-/m0/s1
InChIKeyZZFMDGJQTYHDJW-JTQLQIEISA-N
XLogP4.64
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.64
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

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7246678
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4817469
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51321763
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4816538
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2641326
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 40553706
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 2078688) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is CCOc1ccc2nc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is ZZFMDGJQTYHDJW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c1-3-27-12-5-7-14-16(9-12)22-18(21-14)28-10(2)17(24)20-15-8-11(23(25)26)4-6-13(15)19/h4-10H,3H2,1-2H3,(H,20,24)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 420.88 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2078688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).