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

C29H30FN5O5S — CID 66736280

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

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide (PubChem CID 66736280) has the molecular formula C29H30FN5O5S and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
• PubChem CID: 66736280
• Molecular Formula: C29H30FN5O5S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
• SMILES: O=C(Nc1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12)c1ccc(N2CCOCC2)cc1NC1CCOCC1
• InChI: InChI=1S/C29H30FN5O5S/c30-19-2-1-3-22(16-19)41(37,38)23-5-7-26-25(18-23)28(34-33-26)32-29(36)24-6-4-21(35-10-14-40-15-11-35)17-27(24)31-20-8-12-39-13-9-20/h1-7,16-18,20,31H,8-15H2,(H2,32,33,34,36)
• InChIKey: HRYMZDASZLWZJL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide (CID 66736280) is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide is O=C(Nc1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12)c1ccc(N2CCOCC2)cc1NC1CCOCC1.

What is the InChIKey of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?

The InChIKey is HRYMZDASZLWZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5S/c30-19-2-1-3-22(16-19)41(37,38)23-5-7-26-25(18-23)28(34-33-26)32-29(36)24-6-4-21(35-10-14-40-15-11-35)17-27(24)31-20-8-12-39-13-9-20/h1-7,16-18,20,31H,8-15H2,(H2,32,33,34,36).

What are the key properties of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide has a molecular weight of 579.65 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 66736280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).