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

C32H31F3N6O4S — CID 162435508

IUPACN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(F)c3)CC2)nn1
InChIInChI=1S/C32H31F3N6O4S/c1-19(42)32-31(24-15-21(33)5-8-27(24)37-32)28-18-41(39-38-28)17-20-9-12-40(13-10-20)14-11-36-46(44,45)22-6-7-23(26(35)16-22)30-25(34)3-2-4-29(30)43/h2-8,15-16,18,20,36-37,43H,9-14,17H2,1H3
InChIKeyUYYCIAUDXKNUKB-UHFFFAOYSA-N
MW652.70 g/mol
LogP5.11
Rot. Bonds10

About N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide (PubChem CID 162435508) has the molecular formula C32H31F3N6O4S and a molecular weight of 652.70 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]-3-fluoro-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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
PubChem CID162435508
Molecular FormulaC32H31F3N6O4S
Molecular Weight652.70 g/mol
Exact Mass652.21
IUPAC NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(F)c3)CC2)nn1
InChIInChI=1S/C32H31F3N6O4S/c1-19(42)32-31(24-15-21(33)5-8-27(24)37-32)28-18-41(39-38-28)17-20-9-12-40(13-10-20)14-11-36-46(44,45)22-6-7-23(26(35)16-22)30-25(34)3-2-4-29(30)43/h2-8,15-16,18,20,36-37,43H,9-14,17H2,1H3
InChIKeyUYYCIAUDXKNUKB-UHFFFAOYSA-N
XLogP5.11
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 55.11
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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169040954
ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435124
5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
CID 162435354
2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435646
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435386
ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435280
2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435307
tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
CID 162435338
2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435148
N-[2-[4-[[4-(1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 162435486
5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole
CID 175393754
2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435308

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]-3-fluoro-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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide (CID 162435508) is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-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]-3-fluoro-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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(F)c3)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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide?
The InChIKey is UYYCIAUDXKNUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O4S/c1-19(42)32-31(24-15-21(33)5-8-27(24)37-32)28-18-41(39-38-28)17-20-9-12-40(13-10-20)14-11-36-46(44,45)22-6-7-23(26(35)16-22)30-25(34)3-2-4-29(30)43/h2-8,15-16,18,20,36-37,43H,9-14,17H2,1H3.
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]-3-fluoro-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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide has a molecular weight of 652.70 g/mol, XLogP of 5.11, 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]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 162435508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).