N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide

C17H15F3N6O6S2 — CID 129076866

IUPACN-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1F
InChIInChI=1S/C17H15F3N6O6S2/c1-23(14-8-7-10(9-13(14)20)26(33(2,29)30)34(3,31)32)16(27)25-17(28)24(21-22-25)15-11(18)5-4-6-12(15)19/h4-9H,1-3H3
InChIKeyCOMFQDMIZJCWML-UHFFFAOYSA-N
MW520.47 g/mol
LogP0.68
Rot. Bonds5

About N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide

N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide (PubChem CID 129076866) has the molecular formula C17H15F3N6O6S2 and a molecular weight of 520.47 g/mol. Its IUPAC name is N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide
PubChem CID129076866
Molecular FormulaC17H15F3N6O6S2
Molecular Weight520.47 g/mol
Exact Mass520.04
IUPAC NameN-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1F
InChIInChI=1S/C17H15F3N6O6S2/c1-23(14-8-7-10(9-13(14)20)26(33(2,29)30)34(3,31)32)16(27)25-17(28)24(21-22-25)15-11(18)5-4-6-12(15)19/h4-9H,1-3H3
InChIKeyCOMFQDMIZJCWML-UHFFFAOYSA-N
XLogP0.68
TPSA144.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide (CID 129076866) is N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide is CN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1F.
What is the InChIKey of N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide?
The InChIKey is COMFQDMIZJCWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O6S2/c1-23(14-8-7-10(9-13(14)20)26(33(2,29)30)34(3,31)32)16(27)25-17(28)24(21-22-25)15-11(18)5-4-6-12(15)19/h4-9H,1-3H3.
What are the key properties of N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide?
N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide has a molecular weight of 520.47 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(methylsulfonyl)amino]-2-fluorophenyl]-4-(2,6-difluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 129076866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).