2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

C29H30FN3O6S2 — CID 71667681

IUPAC2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncccc4F)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1
InChIInChI=1S/C29H30FN3O6S2/c1-39-21-4-2-5-22(17-21)41(37,38)33-26-10-9-20(28(34)32-18-25-24(30)6-3-13-31-25)16-23(26)29(27(33)19-7-8-19)11-14-40(35,36)15-12-29/h2-6,9-10,13,16-17,19,27H,7-8,11-12,14-15,18H2,1H3,(H,32,34)
InChIKeyQDTJINSWORFCAN-UHFFFAOYSA-N
MW599.71 g/mol
LogP3.59
Rot. Bonds7

About 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71667681) has the molecular formula C29H30FN3O6S2 and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71667681
Molecular FormulaC29H30FN3O6S2
Molecular Weight599.71 g/mol
Exact Mass599.16
IUPAC Name2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncccc4F)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1
InChIInChI=1S/C29H30FN3O6S2/c1-39-21-4-2-5-22(17-21)41(37,38)33-26-10-9-20(28(34)32-18-25-24(30)6-3-13-31-25)16-23(26)29(27(33)19-7-8-19)11-14-40(35,36)15-12-29/h2-6,9-10,13,16-17,19,27H,7-8,11-12,14-15,18H2,1H3,(H,32,34)
InChIKeyQDTJINSWORFCAN-UHFFFAOYSA-N
XLogP3.59
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[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-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71667681) is 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is COc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncccc4F)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is QDTJINSWORFCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O6S2/c1-39-21-4-2-5-22(17-21)41(37,38)33-26-10-9-20(28(34)32-18-25-24(30)6-3-13-31-25)16-23(26)29(27(33)19-7-8-19)11-14-40(35,36)15-12-29/h2-6,9-10,13,16-17,19,27H,7-8,11-12,14-15,18H2,1H3,(H,32,34).
What are the key properties of 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71667681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).