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

C32H32F2N6O4S — CID 162435223

IUPACN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1
InChIInChI=1S/C32H32F2N6O4S/c1-20(41)32-31(25-17-23(33)7-10-27(25)36-32)28-19-40(38-37-28)18-21-11-14-39(15-12-21)16-13-35-45(43,44)24-8-5-22(6-9-24)30-26(34)3-2-4-29(30)42/h2-10,17,19,21,35-36,42H,11-16,18H2,1H3
InChIKeyPDUWTNSNRYDIMZ-UHFFFAOYSA-N
MW634.71 g/mol
LogP4.97
Rot. Bonds10

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-hydroxyphenyl)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-hydroxyphenyl)benzenesulfonamide (PubChem CID 162435223) has the molecular formula C32H32F2N6O4S and a molecular weight of 634.71 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-hydroxyphenyl)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-hydroxyphenyl)benzenesulfonamide
PubChem CID162435223
Molecular FormulaC32H32F2N6O4S
Molecular Weight634.71 g/mol
Exact Mass634.22
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-hydroxyphenyl)benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1
InChIInChI=1S/C32H32F2N6O4S/c1-20(41)32-31(25-17-23(33)7-10-27(25)36-32)28-19-40(38-37-28)18-21-11-14-39(15-12-21)16-13-35-45(43,44)24-8-5-22(6-9-24)30-26(34)3-2-4-29(30)42/h2-10,17,19,21,35-36,42H,11-16,18H2,1H3
InChIKeyPDUWTNSNRYDIMZ-UHFFFAOYSA-N
XLogP4.97
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 54.97
H-Bond Donors ≤ 53
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-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)benzenesulfonamide (CID 162435223) 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-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)benzenesulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1.
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-hydroxyphenyl)benzenesulfonamide?
The InChIKey is PDUWTNSNRYDIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O4S/c1-20(41)32-31(25-17-23(33)7-10-27(25)36-32)28-19-40(38-37-28)18-21-11-14-39(15-12-21)16-13-35-45(43,44)24-8-5-22(6-9-24)30-26(34)3-2-4-29(30)42/h2-10,17,19,21,35-36,42H,11-16,18H2,1H3.
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-hydroxyphenyl)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-hydroxyphenyl)benzenesulfonamide has a molecular weight of 634.71 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 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-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 162435223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).