2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide

C17H15ClF4N6O4S — CID 170938722

IUPAC2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide
SMILESCCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NS(=O)(=O)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H15ClF4N6O4S/c1-2-28-16(24-26-27-28)23-15(29)11-7-8-12(32-17(20,21)22)14(13(11)18)25-33(30,31)10-5-3-9(19)4-6-10/h3-8,25-27H,2H2,1H3,(H,23,24,29)
InChIKeyRNDVTHIEHVQRAU-UHFFFAOYSA-N
MW510.86 g/mol
LogP2.52
Rot. Bonds6

About 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide

2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide (PubChem CID 170938722) has the molecular formula C17H15ClF4N6O4S and a molecular weight of 510.86 g/mol. Its IUPAC name is 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide
PubChem CID170938722
Molecular FormulaC17H15ClF4N6O4S
Molecular Weight510.86 g/mol
Exact Mass510.05
IUPAC Name2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide
SMILESCCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NS(=O)(=O)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H15ClF4N6O4S/c1-2-28-16(24-26-27-28)23-15(29)11-7-8-12(32-17(20,21)22)14(13(11)18)25-33(30,31)10-5-3-9(19)4-6-10/h3-8,25-27H,2H2,1H3,(H,23,24,29)
InChIKeyRNDVTHIEHVQRAU-UHFFFAOYSA-N
XLogP2.52
TPSA124.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.86
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-(2-methoxypropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168840878
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide
CID 168841097
2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840996
2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840922
2-chloro-4-(difluoromethoxy)-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-propylsulfonylbenzamide
CID 166505022
N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide
CID 168840851
2-chloro-4-(difluoromethoxy)-N-(1-ethyltetrazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 170938721
2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168841014
2-chloro-3-(methylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840928
2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168841030
N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 168841016
2-chloro-3-methylsulfinyl-N-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 171060275

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide (CID 170938722) is 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide is CCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NS(=O)(=O)c2ccc(F)cc2)c1Cl.
What is the InChIKey of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide?
The InChIKey is RNDVTHIEHVQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N6O4S/c1-2-28-16(24-26-27-28)23-15(29)11-7-8-12(32-17(20,21)22)14(13(11)18)25-33(30,31)10-5-3-9(19)4-6-10/h3-8,25-27H,2H2,1H3,(H,23,24,29).
What are the key properties of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide?
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide has a molecular weight of 510.86 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 170938722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).