2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide

C13H13ClF3N5O4S — CID 166505019

IUPAC2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide
SMILESCC(C)S(=O)(=O)c1c(OC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C13H13ClF3N5O4S/c1-6(2)27(24,25)10-8(26-13(15,16)17)5-4-7(9(10)14)11(23)18-12-19-20-21-22(12)3/h4-6H,1-3H3,(H,18,19,21,23)
InChIKeyPEHVBCKJNNLNCV-UHFFFAOYSA-N
MW427.79 g/mol
LogP2.20
Rot. Bonds5

About 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide

2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide (PubChem CID 166505019) has the molecular formula C13H13ClF3N5O4S and a molecular weight of 427.79 g/mol. Its IUPAC name is 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide
PubChem CID166505019
Molecular FormulaC13H13ClF3N5O4S
Molecular Weight427.79 g/mol
Exact Mass427.03
IUPAC Name2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide
SMILESCC(C)S(=O)(=O)c1c(OC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C13H13ClF3N5O4S/c1-6(2)27(24,25)10-8(26-13(15,16)17)5-4-7(9(10)14)11(23)18-12-19-20-21-22(12)3/h4-6H,1-3H3,(H,18,19,21,23)
InChIKeyPEHVBCKJNNLNCV-UHFFFAOYSA-N
XLogP2.20
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide (CID 166505019) is 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide is CC(C)S(=O)(=O)c1c(OC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide?
The InChIKey is PEHVBCKJNNLNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O4S/c1-6(2)27(24,25)10-8(26-13(15,16)17)5-4-7(9(10)14)11(23)18-12-19-20-21-22(12)3/h4-6H,1-3H3,(H,18,19,21,23).
What are the key properties of 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide?
2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide has a molecular weight of 427.79 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonyl-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 166505019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).