3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid

C18H21N5O4S — CID 67937517

IUPAC3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid
SMILESCc1ccn2nc(S(=O)(=O)N(c3c(C)ccc(C)c3C(=O)O)C(C)C)nc2n1
InChIInChI=1S/C18H21N5O4S/c1-10(2)23(15-12(4)7-6-11(3)14(15)16(24)25)28(26,27)18-20-17-19-13(5)8-9-22(17)21-18/h6-10H,1-5H3,(H,24,25)
InChIKeyDHVPDHVMPHCTIY-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.35
Rot. Bonds5

About 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid

3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid (PubChem CID 67937517) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid
PubChem CID67937517
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid
SMILESCc1ccn2nc(S(=O)(=O)N(c3c(C)ccc(C)c3C(=O)O)C(C)C)nc2n1
InChIInChI=1S/C18H21N5O4S/c1-10(2)23(15-12(4)7-6-11(3)14(15)16(24)25)28(26,27)18-20-17-19-13(5)8-9-22(17)21-18/h6-10H,1-5H3,(H,24,25)
InChIKeyDHVPDHVMPHCTIY-UHFFFAOYSA-N
XLogP2.35
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid (CID 67937517) is 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid is Cc1ccn2nc(S(=O)(=O)N(c3c(C)ccc(C)c3C(=O)O)C(C)C)nc2n1.
What is the InChIKey of 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid?
The InChIKey is DHVPDHVMPHCTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-10(2)23(15-12(4)7-6-11(3)14(15)16(24)25)28(26,27)18-20-17-19-13(5)8-9-22(17)21-18/h6-10H,1-5H3,(H,24,25).
What are the key properties of 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid?
3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid has a molecular weight of 403.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 67937517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).