N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide

C33H34F2N6O4S — CID 162435708

IUPACN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIInChI=1S/C33H34F2N6O4S/c1-21(42)33-32(26-18-24(34)8-11-28(26)37-33)29-20-41(39-38-29)19-22-12-15-40(16-13-22)17-14-36-46(43,44)25-9-6-23(7-10-25)31-27(35)4-3-5-30(31)45-2/h3-11,18,20,22,36-37H,12-17,19H2,1-2H3
InChIKeyAVQHQBCIJUFHNT-UHFFFAOYSA-N
MW648.74 g/mol
LogP5.27
Rot. Bonds11

About N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide

N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide (PubChem CID 162435708) has the molecular formula C33H34F2N6O4S and a molecular weight of 648.74 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide
PubChem CID162435708
Molecular FormulaC33H34F2N6O4S
Molecular Weight648.74 g/mol
Exact Mass648.23
IUPAC NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIInChI=1S/C33H34F2N6O4S/c1-21(42)33-32(26-18-24(34)8-11-28(26)37-33)29-20-41(39-38-29)19-22-12-15-40(16-13-22)17-14-36-46(43,44)25-9-6-23(7-10-25)31-27(35)4-3-5-30(31)45-2/h3-11,18,20,22,36-37H,12-17,19H2,1-2H3
InChIKeyAVQHQBCIJUFHNT-UHFFFAOYSA-N
XLogP5.27
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide (CID 162435708) is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide is COc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1.
What is the InChIKey of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
The InChIKey is AVQHQBCIJUFHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O4S/c1-21(42)33-32(26-18-24(34)8-11-28(26)37-33)29-20-41(39-38-29)19-22-12-15-40(16-13-22)17-14-36-46(43,44)25-9-6-23(7-10-25)31-27(35)4-3-5-30(31)45-2/h3-11,18,20,22,36-37H,12-17,19H2,1-2H3.
What are the key properties of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide?
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide has a molecular weight of 648.74 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 162435708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).