3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C25H23F2N5O3S — CID 142797069

IUPAC3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2-c2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)CC1
InChIInChI=1S/C25H23F2N5O3S/c1-31-6-8-32(9-7-31)23-5-2-15(25(28)33)10-21(23)24-20-14-18(3-4-22(20)29-30-24)36(34,35)19-12-16(26)11-17(27)13-19/h2-5,10-14H,6-9H2,1H3,(H2,28,33)(H,29,30)
InChIKeyBDGHRRASRAUSBC-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.19
Rot. Bonds5

About 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 142797069) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID142797069
Molecular FormulaC25H23F2N5O3S
Molecular Weight511.55 g/mol
Exact Mass511.15
IUPAC Name3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2-c2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)CC1
InChIInChI=1S/C25H23F2N5O3S/c1-31-6-8-32(9-7-31)23-5-2-15(25(28)33)10-21(23)24-20-14-18(3-4-22(20)29-30-24)36(34,35)19-12-16(26)11-17(27)13-19/h2-5,10-14H,6-9H2,1H3,(H2,28,33)(H,29,30)
InChIKeyBDGHRRASRAUSBC-UHFFFAOYSA-N
XLogP3.19
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 142797069) is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)cc2-c2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)CC1.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is BDGHRRASRAUSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-31-6-8-32(9-7-31)23-5-2-15(25(28)33)10-21(23)24-20-14-18(3-4-22(20)29-30-24)36(34,35)19-12-16(26)11-17(27)13-19/h2-5,10-14H,6-9H2,1H3,(H2,28,33)(H,29,30).
What are the key properties of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 511.55 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 142797069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).