2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide

C11H12ClN5O4S2 — CID 130411918

IUPAC2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
SMILESCOSc1c(S(C)(=O)=O)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C11H12ClN5O4S2/c1-17-11(14-15-16-17)13-10(18)6-4-5-7(23(3,19)20)9(8(6)12)22-21-2/h4-5H,1-3H3,(H,13,14,16,18)
InChIKeyVJDGCOUTAXFJDJ-UHFFFAOYSA-N
MW377.84 g/mol
LogP1.17
Rot. Bonds5

About 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide

2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide (PubChem CID 130411918) has the molecular formula C11H12ClN5O4S2 and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
PubChem CID130411918
Molecular FormulaC11H12ClN5O4S2
Molecular Weight377.84 g/mol
Exact Mass377.00
IUPAC Name2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
SMILESCOSc1c(S(C)(=O)=O)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C11H12ClN5O4S2/c1-17-11(14-15-16-17)13-10(18)6-4-5-7(23(3,19)20)9(8(6)12)22-21-2/h4-5H,1-3H3,(H,13,14,16,18)
InChIKeyVJDGCOUTAXFJDJ-UHFFFAOYSA-N
XLogP1.17
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 51.17
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-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
The IUPAC name of 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide (CID 130411918) is 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide.
What is the SMILES notation for 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
The canonical SMILES for 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide is COSc1c(S(C)(=O)=O)ccc(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
The InChIKey is VJDGCOUTAXFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O4S2/c1-17-11(14-15-16-17)13-10(18)6-4-5-7(23(3,19)20)9(8(6)12)22-21-2/h4-5H,1-3H3,(H,13,14,16,18).
What are the key properties of 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide?
2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide has a molecular weight of 377.84 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxysulfanyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide is sourced from PubChem (CID 130411918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).