N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23N5O5S2 — CID 1174607

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H23N5O5S2/c1-26-21(15-4-7-17(8-5-15)34(29,30)27-10-2-3-11-27)24-25-22(26)33-13-20(28)23-16-6-9-18-19(12-16)32-14-31-18/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,28)
InChIKeySANFDGVHPZQEEF-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.73
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1174607) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1174607
Molecular FormulaC22H23N5O5S2
Molecular Weight501.59 g/mol
Exact Mass501.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H23N5O5S2/c1-26-21(15-4-7-17(8-5-15)34(29,30)27-10-2-3-11-27)24-25-22(26)33-13-20(28)23-16-6-9-18-19(12-16)32-14-31-18/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,28)
InChIKeySANFDGVHPZQEEF-UHFFFAOYSA-N
XLogP2.73
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1166686
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1140765
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
ethyl 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3737010
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-[(2-methoxyphenyl)methyl]-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3226919
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17427761
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454648
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1173508
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 6500810

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1174607) is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SANFDGVHPZQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-26-21(15-4-7-17(8-5-15)34(29,30)27-10-2-3-11-27)24-25-22(26)33-13-20(28)23-16-6-9-18-19(12-16)32-14-31-18/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.59 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1174607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).