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

C14H16ClN5O3S2 — CID 3268113

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN5O3S2/c1-19(12-6-7-25(22,23)9-12)13(21)8-24-14-16-17-18-20(14)11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyWEKWEXNENHQDKF-UHFFFAOYSA-N
MW401.90 g/mol
LogP1.05
Rot. Bonds5

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

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 3268113) has the molecular formula C14H16ClN5O3S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID3268113
Molecular FormulaC14H16ClN5O3S2
Molecular Weight401.90 g/mol
Exact Mass401.04
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN5O3S2/c1-19(12-6-7-25(22,23)9-12)13(21)8-24-14-16-17-18-20(14)11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyWEKWEXNENHQDKF-UHFFFAOYSA-N
XLogP1.05
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 3268113) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is WEKWEXNENHQDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3S2/c1-19(12-6-7-25(22,23)9-12)13(21)8-24-14-16-17-18-20(14)11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 401.90 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 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-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 3268113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).