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

C32H33FN6O4S — CID 162435327

IUPACN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-hydroxyphenyl)benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4O)cc3)CC2)nn1
InChIInChI=1S/C32H33FN6O4S/c1-21(40)32-31(27-18-24(33)8-11-28(27)35-32)29-20-39(37-36-29)19-22-12-15-38(16-13-22)17-14-34-44(42,43)25-9-6-23(7-10-25)26-4-2-3-5-30(26)41/h2-11,18,20,22,34-35,41H,12-17,19H2,1H3
InChIKeyQJNOJWONNKHTHX-UHFFFAOYSA-N
MW616.72 g/mol
LogP4.83
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-hydroxyphenyl)benzenesulfonamide

N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-hydroxyphenyl)benzenesulfonamide (PubChem CID 162435327) has the molecular formula C32H33FN6O4S and a molecular weight of 616.72 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-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-hydroxyphenyl)benzenesulfonamide
PubChem CID162435327
Molecular FormulaC32H33FN6O4S
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-hydroxyphenyl)benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4O)cc3)CC2)nn1
InChIInChI=1S/C32H33FN6O4S/c1-21(40)32-31(27-18-24(33)8-11-28(27)35-32)29-20-39(37-36-29)19-22-12-15-38(16-13-22)17-14-34-44(42,43)25-9-6-23(7-10-25)26-4-2-3-5-30(26)41/h2-11,18,20,22,34-35,41H,12-17,19H2,1H3
InChIKeyQJNOJWONNKHTHX-UHFFFAOYSA-N
XLogP4.83
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-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-hydroxyphenyl)benzenesulfonamide (CID 162435327) is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-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-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-hydroxyphenyl)benzenesulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4O)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-hydroxyphenyl)benzenesulfonamide?
The InChIKey is QJNOJWONNKHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O4S/c1-21(40)32-31(27-18-24(33)8-11-28(27)35-32)29-20-39(37-36-29)19-22-12-15-38(16-13-22)17-14-34-44(42,43)25-9-6-23(7-10-25)26-4-2-3-5-30(26)41/h2-11,18,20,22,34-35,41H,12-17,19H2,1H3.
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-hydroxyphenyl)benzenesulfonamide?
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-hydroxyphenyl)benzenesulfonamide has a molecular weight of 616.72 g/mol, XLogP of 4.83, 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-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 162435327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).