3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide

C30H32FN5O5S — CID 142797101

IUPAC3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide
SMILESNC(=O)c1ccc(NC2CCOCC2)c(-c2n[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc23)c1NC1CCOCC1
InChIInChI=1S/C30H32FN5O5S/c31-18-2-1-3-21(16-18)42(38,39)22-4-6-25-24(17-22)29(36-35-25)27-26(33-19-8-12-40-13-9-19)7-5-23(30(32)37)28(27)34-20-10-14-41-15-11-20/h1-7,16-17,19-20,33-34H,8-15H2,(H2,32,37)(H,35,36)
InChIKeyJOIFJMWDKGPOAL-UHFFFAOYSA-N
MW593.68 g/mol
LogP4.48
Rot. Bonds8

About 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide

3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide (PubChem CID 142797101) has the molecular formula C30H32FN5O5S and a molecular weight of 593.68 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide
PubChem CID142797101
Molecular FormulaC30H32FN5O5S
Molecular Weight593.68 g/mol
Exact Mass593.21
IUPAC Name3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide
SMILESNC(=O)c1ccc(NC2CCOCC2)c(-c2n[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc23)c1NC1CCOCC1
InChIInChI=1S/C30H32FN5O5S/c31-18-2-1-3-21(16-18)42(38,39)22-4-6-25-24(17-22)29(36-35-25)27-26(33-19-8-12-40-13-9-19)7-5-23(30(32)37)28(27)34-20-10-14-41-15-11-20/h1-7,16-17,19-20,33-34H,8-15H2,(H2,32,37)(H,35,36)
InChIKeyJOIFJMWDKGPOAL-UHFFFAOYSA-N
XLogP4.48
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide?
The IUPAC name of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide (CID 142797101) is 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide.
What is the SMILES notation for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide?
The canonical SMILES for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide is NC(=O)c1ccc(NC2CCOCC2)c(-c2n[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc23)c1NC1CCOCC1.
What is the InChIKey of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide?
The InChIKey is JOIFJMWDKGPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5S/c31-18-2-1-3-21(16-18)42(38,39)22-4-6-25-24(17-22)29(36-35-25)27-26(33-19-8-12-40-13-9-19)7-5-23(30(32)37)28(27)34-20-10-14-41-15-11-20/h1-7,16-17,19-20,33-34H,8-15H2,(H2,32,37)(H,35,36).
What are the key properties of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide?
3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide has a molecular weight of 593.68 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide is sourced from PubChem (CID 142797101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).