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

C12H10ClF4N5O4S — CID 164578573

IUPAC2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCn1nnnc1NC(=O)c1ccc(OC(F)(F)C(F)F)c(S(C)(=O)=O)c1Cl
InChIInChI=1S/C12H10ClF4N5O4S/c1-22-11(19-20-21-22)18-9(23)5-3-4-6(26-12(16,17)10(14)15)8(7(5)13)27(2,24)25/h3-4,10H,1-2H3,(H,18,19,21,23)
InChIKeySOFVACZHIASMIO-UHFFFAOYSA-N
MW431.76 g/mol
LogP1.76
Rot. Bonds6

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

2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 164578573) has the molecular formula C12H10ClF4N5O4S and a molecular weight of 431.76 g/mol. Its IUPAC name is 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID164578573
Molecular FormulaC12H10ClF4N5O4S
Molecular Weight431.76 g/mol
Exact Mass431.01
IUPAC Name2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCn1nnnc1NC(=O)c1ccc(OC(F)(F)C(F)F)c(S(C)(=O)=O)c1Cl
InChIInChI=1S/C12H10ClF4N5O4S/c1-22-11(19-20-21-22)18-9(23)5-3-4-6(26-12(16,17)10(14)15)8(7(5)13)27(2,24)25/h3-4,10H,1-2H3,(H,18,19,21,23)
InChIKeySOFVACZHIASMIO-UHFFFAOYSA-N
XLogP1.76
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 164578573) is 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide is Cn1nnnc1NC(=O)c1ccc(OC(F)(F)C(F)F)c(S(C)(=O)=O)c1Cl.
What is the InChIKey of 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is SOFVACZHIASMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4N5O4S/c1-22-11(19-20-21-22)18-9(23)5-3-4-6(26-12(16,17)10(14)15)8(7(5)13)27(2,24)25/h3-4,10H,1-2H3,(H,18,19,21,23).
What are the key properties of 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 431.76 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 164578573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).