2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide

C27H23FN4O2S — CID 11612812

IUPAC2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide
SMILESCc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc12
InChIInChI=1S/C27H23FN4O2S/c1-17-22-13-14-24(26(28)27(22)32(31-17)21-6-4-5-18(15-21)16-29)20-11-9-19(10-12-20)23-7-2-3-8-25(23)35(30,33)34/h2-15H,16,29H2,1H3,(H2,30,33,34)
InChIKeyIMICWTUYDFRFDX-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.91
Rot. Bonds5

About 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide

2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide (PubChem CID 11612812) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide
PubChem CID11612812
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC Name2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide
SMILESCc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc12
InChIInChI=1S/C27H23FN4O2S/c1-17-22-13-14-24(26(28)27(22)32(31-17)21-6-4-5-18(15-21)16-29)20-11-9-19(10-12-20)23-7-2-3-8-25(23)35(30,33)34/h2-15H,16,29H2,1H3,(H2,30,33,34)
InChIKeyIMICWTUYDFRFDX-UHFFFAOYSA-N
XLogP4.91
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide (CID 11612812) is 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide is Cc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc12.
What is the InChIKey of 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide?
The InChIKey is IMICWTUYDFRFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-17-22-13-14-24(26(28)27(22)32(31-17)21-6-4-5-18(15-21)16-29)20-11-9-19(10-12-20)23-7-2-3-8-25(23)35(30,33)34/h2-15H,16,29H2,1H3,(H2,30,33,34).
What are the key properties of 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide?
2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide has a molecular weight of 486.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11612812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).