N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide

C17H14ClF2N5O4S — CID 1260859

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2)cc1
InChIInChI=1S/C17H14ClF2N5O4S/c1-30(27,28)14-8-2-11(3-9-14)16-22-24-25(23-16)10-15(26)21-12-4-6-13(7-5-12)29-17(18,19)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyWEHFSOLHAUFJAX-UHFFFAOYSA-N
MW457.85 g/mol
LogP2.55
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide (PubChem CID 1260859) has the molecular formula C17H14ClF2N5O4S and a molecular weight of 457.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
PubChem CID1260859
Molecular FormulaC17H14ClF2N5O4S
Molecular Weight457.85 g/mol
Exact Mass457.04
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2)cc1
InChIInChI=1S/C17H14ClF2N5O4S/c1-30(27,28)14-8-2-11(3-9-14)16-22-24-25(23-16)10-15(26)21-12-4-6-13(7-5-12)29-17(18,19)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyWEHFSOLHAUFJAX-UHFFFAOYSA-N
XLogP2.55
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide (CID 1260859) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide is CS(=O)(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
The InChIKey is WEHFSOLHAUFJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O4S/c1-30(27,28)14-8-2-11(3-9-14)16-22-24-25(23-16)10-15(26)21-12-4-6-13(7-5-12)29-17(18,19)20/h2-9H,10H2,1H3,(H,21,26).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide has a molecular weight of 457.85 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 1260859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).