2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide

C16H13ClN6O3S — CID 4674077

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN6O3S/c1-10-8-13(23(25)26)6-7-14(10)18-15(24)9-27-16-19-20-21-22(16)12-4-2-11(17)3-5-12/h2-8H,9H2,1H3,(H,18,24)
InChIKeyNKKUZUMQZQXAST-UHFFFAOYSA-N
MW404.84 g/mol
LogP3.26
Rot. Bonds6

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 4674077) has the molecular formula C16H13ClN6O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID4674077
Molecular FormulaC16H13ClN6O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN6O3S/c1-10-8-13(23(25)26)6-7-14(10)18-15(24)9-27-16-19-20-21-22(16)12-4-2-11(17)3-5-12/h2-8H,9H2,1H3,(H,18,24)
InChIKeyNKKUZUMQZQXAST-UHFFFAOYSA-N
XLogP3.26
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 53.26
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

N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874256
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 2567478
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
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
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138541
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 35950250
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 4274045
N-(4-bromo-2-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 2610371
N-(4-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4803407
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 4584339

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide (CID 4674077) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is NKKUZUMQZQXAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3S/c1-10-8-13(23(25)26)6-7-14(10)18-15(24)9-27-16-19-20-21-22(16)12-4-2-11(17)3-5-12/h2-8H,9H2,1H3,(H,18,24).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 404.84 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 4674077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).