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

C17H15ClN4O4S — CID 7246783

IUPAC(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H15ClN4O4S/c1-9(27-17-20-12-5-3-10(18)7-14(12)21-17)16(23)19-13-6-4-11(22(24)25)8-15(13)26-2/h3-9H,1-2H3,(H,19,23)(H,20,21)/t9-/m0/s1
InChIKeyOCIYTESUNDIYPY-VIFPVBQESA-N
MW406.85 g/mol
LogP4.25
Rot. Bonds6

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

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide (PubChem CID 7246783) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
PubChem CID7246783
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H15ClN4O4S/c1-9(27-17-20-12-5-3-10(18)7-14(12)21-17)16(23)19-13-6-4-11(22(24)25)8-15(13)26-2/h3-9H,1-2H3,(H,19,23)(H,20,21)/t9-/m0/s1
InChIKeyOCIYTESUNDIYPY-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-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7756147
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
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 9143973
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 9055678
N-(2-methoxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4216988
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686154
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide (CID 7246783) is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The InChIKey is OCIYTESUNDIYPY-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-9(27-17-20-12-5-3-10(18)7-14(12)21-17)16(23)19-13-6-4-11(22(24)25)8-15(13)26-2/h3-9H,1-2H3,(H,19,23)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide?
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)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)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 7246783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).