2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C30H27N5O4S2 — CID 1140059

IUPAC2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H27N5O4S2/c1-21-8-18-27(19-9-21)41(37,38)34-24-12-10-22(11-13-24)29-32-33-30(35(29)25-14-16-26(39-2)17-15-25)40-20-28(36)31-23-6-4-3-5-7-23/h3-19,34H,20H2,1-2H3,(H,31,36)
InChIKeyHOYASISTEFQYNS-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.78
Rot. Bonds10

About 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1140059) has the molecular formula C30H27N5O4S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1140059
Molecular FormulaC30H27N5O4S2
Molecular Weight585.71 g/mol
Exact Mass585.15
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H27N5O4S2/c1-21-8-18-27(19-9-21)41(37,38)34-24-12-10-22(11-13-24)29-32-33-30(35(29)25-14-16-26(39-2)17-15-25)40-20-28(36)31-23-6-4-3-5-7-23/h3-19,34H,20H2,1-2H3,(H,31,36)
InChIKeyHOYASISTEFQYNS-UHFFFAOYSA-N
XLogP5.78
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1140059) is 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is HOYASISTEFQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S2/c1-21-8-18-27(19-9-21)41(37,38)34-24-12-10-22(11-13-24)29-32-33-30(35(29)25-14-16-26(39-2)17-15-25)40-20-28(36)31-23-6-4-3-5-7-23/h3-19,34H,20H2,1-2H3,(H,31,36).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 585.71 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1140059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).