2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide

C14H17ClN4O4S2 — CID 176825744

IUPAC2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide
SMILESCC(C)S(=O)c1c(S(C)(=O)=O)ccc(C(=O)Nc2ncnn2C)c1Cl
InChIInChI=1S/C14H17ClN4O4S2/c1-8(2)24(21)12-10(25(4,22)23)6-5-9(11(12)15)13(20)18-14-16-7-17-19(14)3/h5-8H,1-4H3,(H,16,17,18,20)
InChIKeyXLTFGDZYERCDPQ-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.64
Rot. Bonds5

About 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide

2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide (PubChem CID 176825744) has the molecular formula C14H17ClN4O4S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide
PubChem CID176825744
Molecular FormulaC14H17ClN4O4S2
Molecular Weight404.90 g/mol
Exact Mass404.04
IUPAC Name2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide
SMILESCC(C)S(=O)c1c(S(C)(=O)=O)ccc(C(=O)Nc2ncnn2C)c1Cl
InChIInChI=1S/C14H17ClN4O4S2/c1-8(2)24(21)12-10(25(4,22)23)6-5-9(11(12)15)13(20)18-14-16-7-17-19(14)3/h5-8H,1-4H3,(H,16,17,18,20)
InChIKeyXLTFGDZYERCDPQ-UHFFFAOYSA-N
XLogP1.64
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide?
The IUPAC name of 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide (CID 176825744) is 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide?
The canonical SMILES for 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide is CC(C)S(=O)c1c(S(C)(=O)=O)ccc(C(=O)Nc2ncnn2C)c1Cl.
What is the InChIKey of 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide?
The InChIKey is XLTFGDZYERCDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4S2/c1-8(2)24(21)12-10(25(4,22)23)6-5-9(11(12)15)13(20)18-14-16-7-17-19(14)3/h5-8H,1-4H3,(H,16,17,18,20).
What are the key properties of 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide?
2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide has a molecular weight of 404.90 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-N-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylsulfinylbenzamide is sourced from PubChem (CID 176825744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).