N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

About N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (PubChem CID 156789173) has the molecular formula C35H34N6O4S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound Name	N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
PubChem CID	156789173
Molecular Formula	C35H34N6O4S2
Molecular Weight	666.83 g/mol
Exact Mass	666.21
IUPAC Name	N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILES	COc1ccc(-n2c(SCc3ccc(S(N)(=O)=O)cc3)nnc2[C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1
InChI	InChI=1S/C35H34N6O4S2/c1-23-30(29-10-6-7-11-31(29)37-23)21-33(42)38-32(20-24-8-4-3-5-9-24)34-39-40-35(41(34)26-14-16-27(45-2)17-15-26)46-22-25-12-18-28(19-13-25)47(36,43)44/h3-19,32,37H,20-22H2,1-2H3,(H,38,42)(H2,36,43,44)/t32-/m0/s1
InChIKey	STNRNXRBCMFWML-YTTGMZPUSA-N
XLogP	5.65
TPSA	144.99 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (CID 156789173) is N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is COc1ccc(-n2c(SCc3ccc(S(N)(=O)=O)cc3)nnc2[C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The InChIKey is STNRNXRBCMFWML-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34N6O4S2/c1-23-30(29-10-6-7-11-31(29)37-23)21-33(42)38-32(20-24-8-4-3-5-9-24)34-39-40-35(41(34)26-14-16-27(45-2)17-15-26)46-22-25-12-18-28(19-13-25)47(36,43)44/h3-19,32,37H,20-22H2,1-2H3,(H,38,42)(H2,36,43,44)/t32-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 666.83 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(4-methoxyphenyl)-5-[(4-sulfamoylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 156789173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).