1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

C18H16N4O4S3 — CID 71259411

IUPAC1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2cccc(S(C)(=O)=O)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H16N4O4S3/c1-22-10-16(12-4-3-5-13(8-12)28(2,23)24)15-7-6-14(9-17(15)22)29(25,26)21-18-19-11-20-27-18/h3-11H,1-2H3,(H,19,20,21)
InChIKeyIKFYRPAVBWJTAF-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.90
Rot. Bonds5

About 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259411) has the molecular formula C18H16N4O4S3 and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259411
Molecular FormulaC18H16N4O4S3
Molecular Weight448.55 g/mol
Exact Mass448.03
IUPAC Name1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2cccc(S(C)(=O)=O)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H16N4O4S3/c1-22-10-16(12-4-3-5-13(8-12)28(2,23)24)15-7-6-14(9-17(15)22)29(25,26)21-18-19-11-20-27-18/h3-11H,1-2H3,(H,19,20,21)
InChIKeyIKFYRPAVBWJTAF-UHFFFAOYSA-N
XLogP2.90
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259411) is 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.
What is the SMILES notation for 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1cc(-c2cccc(S(C)(=O)=O)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is IKFYRPAVBWJTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S3/c1-22-10-16(12-4-3-5-13(8-12)28(2,23)24)15-7-6-14(9-17(15)22)29(25,26)21-18-19-11-20-27-18/h3-11H,1-2H3,(H,19,20,21).
What are the key properties of 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 448.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylsulfonylphenyl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).