2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide

C29H31N3O6S3 — CID 142721545

IUPAC2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(S(N)(=O)=O)c4)cc3C3(CCSCC3)C2C2CC2)c1
InChIInChI=1S/C29H31N3O6S3/c1-38-22-5-3-7-24(18-22)41(36,37)32-26-11-10-20(28(33)31-21-4-2-6-23(17-21)40(30,34)35)16-25(26)29(12-14-39-15-13-29)27(32)19-8-9-19/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,31,33)(H2,30,34,35)
InChIKeyZMTAIBYSYRMKDZ-UHFFFAOYSA-N
MW613.78 g/mol
LogP4.35
Rot. Bonds7

About 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 142721545) has the molecular formula C29H31N3O6S3 and a molecular weight of 613.78 g/mol. Its IUPAC name is 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID142721545
Molecular FormulaC29H31N3O6S3
Molecular Weight613.78 g/mol
Exact Mass613.14
IUPAC Name2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(S(N)(=O)=O)c4)cc3C3(CCSCC3)C2C2CC2)c1
InChIInChI=1S/C29H31N3O6S3/c1-38-22-5-3-7-24(18-22)41(36,37)32-26-11-10-20(28(33)31-21-4-2-6-23(17-21)40(30,34)35)16-25(26)29(12-14-39-15-13-29)27(32)19-8-9-19/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,31,33)(H2,30,34,35)
InChIKeyZMTAIBYSYRMKDZ-UHFFFAOYSA-N
XLogP4.35
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 142721545) is 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide is COc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(S(N)(=O)=O)c4)cc3C3(CCSCC3)C2C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is ZMTAIBYSYRMKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S3/c1-38-22-5-3-7-24(18-22)41(36,37)32-26-11-10-20(28(33)31-21-4-2-6-23(17-21)40(30,34)35)16-25(26)29(12-14-39-15-13-29)27(32)19-8-9-19/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,31,33)(H2,30,34,35).
What are the key properties of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 613.78 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 142721545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).