3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide

C17H16F2N4O3S — CID 73331956

IUPAC3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide
SMILESO=S(=O)(N[C@H]1CCOC1)c1ccc2[nH]nc(Nc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C17H16F2N4O3S/c18-14-3-1-10(7-15(14)19)20-17-13-8-12(2-4-16(13)21-22-17)27(24,25)23-11-5-6-26-9-11/h1-4,7-8,11,23H,5-6,9H2,(H2,20,21,22)/t11-/m0/s1
InChIKeyPTVVLLYHLKTFNN-NSHDSACASA-N
MW394.40 g/mol
LogP2.65
Rot. Bonds5

About 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide

3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide (PubChem CID 73331956) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide
PubChem CID73331956
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC Name3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide
SMILESO=S(=O)(N[C@H]1CCOC1)c1ccc2[nH]nc(Nc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C17H16F2N4O3S/c18-14-3-1-10(7-15(14)19)20-17-13-8-12(2-4-16(13)21-22-17)27(24,25)23-11-5-6-26-9-11/h1-4,7-8,11,23H,5-6,9H2,(H2,20,21,22)/t11-/m0/s1
InChIKeyPTVVLLYHLKTFNN-NSHDSACASA-N
XLogP2.65
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide?
The IUPAC name of 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide (CID 73331956) is 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide.
What is the SMILES notation for 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide?
The canonical SMILES for 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide is O=S(=O)(N[C@H]1CCOC1)c1ccc2[nH]nc(Nc3ccc(F)c(F)c3)c2c1.
What is the InChIKey of 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide?
The InChIKey is PTVVLLYHLKTFNN-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c18-14-3-1-10(7-15(14)19)20-17-13-8-12(2-4-16(13)21-22-17)27(24,25)23-11-5-6-26-9-11/h1-4,7-8,11,23H,5-6,9H2,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide?
3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide has a molecular weight of 394.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-N-[(3S)-oxolan-3-yl]-1H-indazole-5-sulfonamide is sourced from PubChem (CID 73331956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).