N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C29H29FN6O5S2 — CID 4146769

IUPACN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H29FN6O5S2/c1-41-25-7-3-2-6-24(25)36-26(33-34-29(36)42-19-27(37)32-22-12-10-21(30)11-13-22)18-31-28(38)20-8-14-23(15-9-20)43(39,40)35-16-4-5-17-35/h2-3,6-15H,4-5,16-19H2,1H3,(H,31,38)(H,32,37)
InChIKeyIXAZSOQHWDREAE-UHFFFAOYSA-N
MW624.72 g/mol
LogP3.86
Rot. Bonds11

About N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4146769) has the molecular formula C29H29FN6O5S2 and a molecular weight of 624.72 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4146769
Molecular FormulaC29H29FN6O5S2
Molecular Weight624.72 g/mol
Exact Mass624.16
IUPAC NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H29FN6O5S2/c1-41-25-7-3-2-6-24(25)36-26(33-34-29(36)42-19-27(37)32-22-12-10-21(30)11-13-22)18-31-28(38)20-8-14-23(15-9-20)43(39,40)35-16-4-5-17-35/h2-3,6-15H,4-5,16-19H2,1H3,(H,31,38)(H,32,37)
InChIKeyIXAZSOQHWDREAE-UHFFFAOYSA-N
XLogP3.86
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide with MolForge

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Related Compounds

ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43948234
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948138
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948235
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948272
ethyl 4-[[2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23965684
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911446
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4119851
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912440
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911871

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4146769) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IXAZSOQHWDREAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O5S2/c1-41-25-7-3-2-6-24(25)36-26(33-34-29(36)42-19-27(37)32-22-12-10-21(30)11-13-22)18-31-28(38)20-8-14-23(15-9-20)43(39,40)35-16-4-5-17-35/h2-3,6-15H,4-5,16-19H2,1H3,(H,31,38)(H,32,37).
What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 624.72 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4146769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).