N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide

C15H10Cl2N6O3S — CID 18874256

IUPACN-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10Cl2N6O3S/c16-9-1-3-10(4-2-9)22-15(19-20-21-22)27-8-14(24)18-13-6-5-11(23(25)26)7-12(13)17/h1-7H,8H2,(H,18,24)
InChIKeyVPBOOCCMGMWCIC-UHFFFAOYSA-N
MW425.26 g/mol
LogP3.61
Rot. Bonds6

About N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide

N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 18874256) has the molecular formula C15H10Cl2N6O3S and a molecular weight of 425.26 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID18874256
Molecular FormulaC15H10Cl2N6O3S
Molecular Weight425.26 g/mol
Exact Mass423.99
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10Cl2N6O3S/c16-9-1-3-10(4-2-9)22-15(19-20-21-22)27-8-14(24)18-13-6-5-11(23(25)26)7-12(13)17/h1-7H,8H2,(H,18,24)
InChIKeyVPBOOCCMGMWCIC-UHFFFAOYSA-N
XLogP3.61
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428401
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 2567478
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
N-(5-chloro-2-hydroxyphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 3663323
N-(4-bromo-2-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24571050
N-(4-bromo-2-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 2610371
N-(2-chloro-4-methylphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7474172
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
N-(2-chloro-4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804256
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 18874256) is N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is VPBOOCCMGMWCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N6O3S/c16-9-1-3-10(4-2-9)22-15(19-20-21-22)27-8-14(24)18-13-6-5-11(23(25)26)7-12(13)17/h1-7H,8H2,(H,18,24).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 425.26 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 18874256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).