4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid

C16H16ClN5O4S — CID 67937420

IUPAC4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid
SMILESCCN(c1c(C(=O)O)ccc(Cl)c1C)S(=O)(=O)c1nc2ncc(C)cn2n1
InChIInChI=1S/C16H16ClN5O4S/c1-4-22(13-10(3)12(17)6-5-11(13)14(23)24)27(25,26)16-19-15-18-7-9(2)8-21(15)20-16/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyUGPWGTJZDDHMLY-UHFFFAOYSA-N
MW409.86 g/mol
LogP2.31
Rot. Bonds5

About 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid

4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid (PubChem CID 67937420) has the molecular formula C16H16ClN5O4S and a molecular weight of 409.86 g/mol. Its IUPAC name is 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid
PubChem CID67937420
Molecular FormulaC16H16ClN5O4S
Molecular Weight409.86 g/mol
Exact Mass409.06
IUPAC Name4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid
SMILESCCN(c1c(C(=O)O)ccc(Cl)c1C)S(=O)(=O)c1nc2ncc(C)cn2n1
InChIInChI=1S/C16H16ClN5O4S/c1-4-22(13-10(3)12(17)6-5-11(13)14(23)24)27(25,26)16-19-15-18-7-9(2)8-21(15)20-16/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyUGPWGTJZDDHMLY-UHFFFAOYSA-N
XLogP2.31
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid (CID 67937420) is 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid is CCN(c1c(C(=O)O)ccc(Cl)c1C)S(=O)(=O)c1nc2ncc(C)cn2n1.
What is the InChIKey of 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid?
The InChIKey is UGPWGTJZDDHMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4S/c1-4-22(13-10(3)12(17)6-5-11(13)14(23)24)27(25,26)16-19-15-18-7-9(2)8-21(15)20-16/h5-8H,4H2,1-3H3,(H,23,24).
What are the key properties of 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid?
4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid has a molecular weight of 409.86 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[ethyl-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 67937420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).