2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide

C12H14ClN5O4S2 — CID 130411919

IUPAC2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide
SMILESCCn1nnnc1NC(=O)c1ccc(S(C)(=O)=O)c(SOC)c1Cl
InChIInChI=1S/C12H14ClN5O4S2/c1-4-18-12(15-16-17-18)14-11(19)7-5-6-8(24(3,20)21)10(9(7)13)23-22-2/h5-6H,4H2,1-3H3,(H,14,15,17,19)
InChIKeyCJZHMGKBQQQRJL-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.66
Rot. Bonds6

About 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide

2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide (PubChem CID 130411919) has the molecular formula C12H14ClN5O4S2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide
PubChem CID130411919
Molecular FormulaC12H14ClN5O4S2
Molecular Weight391.86 g/mol
Exact Mass391.02
IUPAC Name2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide
SMILESCCn1nnnc1NC(=O)c1ccc(S(C)(=O)=O)c(SOC)c1Cl
InChIInChI=1S/C12H14ClN5O4S2/c1-4-18-12(15-16-17-18)14-11(19)7-5-6-8(24(3,20)21)10(9(7)13)23-22-2/h5-6H,4H2,1-3H3,(H,14,15,17,19)
InChIKeyCJZHMGKBQQQRJL-UHFFFAOYSA-N
XLogP1.66
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide (CID 130411919) is 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide is CCn1nnnc1NC(=O)c1ccc(S(C)(=O)=O)c(SOC)c1Cl.
What is the InChIKey of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide?
The InChIKey is CJZHMGKBQQQRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O4S2/c1-4-18-12(15-16-17-18)14-11(19)7-5-6-8(24(3,20)21)10(9(7)13)23-22-2/h5-6H,4H2,1-3H3,(H,14,15,17,19).
What are the key properties of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide?
2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide has a molecular weight of 391.86 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-ethyltetrazol-5-yl)-3-methoxysulfanyl-4-methylsulfonylbenzamide is sourced from PubChem (CID 130411919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).