N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C18H15ClN4O3S — CID 7251214

IUPACN-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C18H15ClN4O3S/c1-2-9-22-15-6-4-3-5-14(15)21-18(22)27-11-17(24)20-12-7-8-13(19)16(10-12)23(25)26/h2-8,10H,1,9,11H2,(H,20,24)
InChIKeyZSUPQSNPGVDWCP-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.51
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 7251214) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID7251214
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C18H15ClN4O3S/c1-2-9-22-15-6-4-3-5-14(15)21-18(22)27-11-17(24)20-12-7-8-13(19)16(10-12)23(25)26/h2-8,10H,1,9,11H2,(H,20,24)
InChIKeyZSUPQSNPGVDWCP-UHFFFAOYSA-N
XLogP4.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16958647
N-(2-chloro-4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251170
N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251211
N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 24569165
N-(3,4-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171467
N-(4-piperidin-1-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251160
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518045
N-(4-morpholin-4-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4858991
N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3954667
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23798903
2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 19632885

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 7251214) is N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc21.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is ZSUPQSNPGVDWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-2-9-22-15-6-4-3-5-14(15)21-18(22)27-11-17(24)20-12-7-8-13(19)16(10-12)23(25)26/h2-8,10H,1,9,11H2,(H,20,24).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 402.86 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 7251214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).