N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

C17H22ClN5O3S — CID 24687270

IUPACN-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN5O3S/c1-3-12(2)23(15-8-9-27(25,26)11-15)16(24)10-22-20-17(19-21-22)13-4-6-14(18)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyZLHQUIWISPVZNN-UHFFFAOYSA-N
MW411.92 g/mol
LogP1.81
Rot. Bonds6

About N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 24687270) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID24687270
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC NameN-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN5O3S/c1-3-12(2)23(15-8-9-27(25,26)11-15)16(24)10-22-20-17(19-21-22)13-4-6-14(18)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyZLHQUIWISPVZNN-UHFFFAOYSA-N
XLogP1.81
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3644704
N-(1,1-dioxothiolan-3-yl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508141
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 24816589
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3639900
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4852961
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 24981269
N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
CID 24687303
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[5-(4-ethylphenyl)tetrazol-2-yl]acetamide
CID 16326282
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 16332200
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508150
N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide
CID 25162124
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4833754

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 24687270) is N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is CCC(C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is ZLHQUIWISPVZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-3-12(2)23(15-8-9-27(25,26)11-15)16(24)10-22-20-17(19-21-22)13-4-6-14(18)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 411.92 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 24687270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).