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

C32H39FN6O3S — CID 162435260

IUPACN-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)C5CC5)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIInChI=1S/C32H39FN6O3S/c1-21(2)17-22-3-8-26(9-4-22)43(41,42)34-13-16-38-14-11-23(12-15-38)19-39-20-29(36-37-39)30-27-18-25(33)7-10-28(27)35-31(30)32(40)24-5-6-24/h3-4,7-10,18,20-21,23-24,34-35H,5-6,11-17,19H2,1-2H3
InChIKeyGWBWWGASIAOAFJ-UHFFFAOYSA-N
MW606.77 g/mol
LogP5.05
Rot. Bonds12

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

N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 162435260) has the molecular formula C32H39FN6O3S and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID162435260
Molecular FormulaC32H39FN6O3S
Molecular Weight606.77 g/mol
Exact Mass606.28
IUPAC NameN-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)C5CC5)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIInChI=1S/C32H39FN6O3S/c1-21(2)17-22-3-8-26(9-4-22)43(41,42)34-13-16-38-14-11-23(12-15-38)19-39-20-29(36-37-39)30-27-18-25(33)7-10-28(27)35-31(30)32(40)24-5-6-24/h3-4,7-10,18,20-21,23-24,34-35H,5-6,11-17,19H2,1-2H3
InChIKeyGWBWWGASIAOAFJ-UHFFFAOYSA-N
XLogP5.05
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide (CID 162435260) is N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)C5CC5)[nH]c5ccc(F)cc45)nn3)CC2)cc1.
What is the InChIKey of N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is GWBWWGASIAOAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O3S/c1-21(2)17-22-3-8-26(9-4-22)43(41,42)34-13-16-38-14-11-23(12-15-38)19-39-20-29(36-37-39)30-27-18-25(33)7-10-28(27)35-31(30)32(40)24-5-6-24/h3-4,7-10,18,20-21,23-24,34-35H,5-6,11-17,19H2,1-2H3.
What are the key properties of N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 606.77 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[2-(cyclopropanecarbonyl)-5-fluoro-1H-indol-3-yl]triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 162435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).