3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C24H28F3N7O2S — CID 118266469

IUPAC3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C[C@@H]4CCCN4)CC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C24H28F3N7O2S/c25-24(26,27)20-8-7-19(21(22(20)37(28,35)36)23-30-32-33-31-23)17-5-3-15(4-6-17)16-9-12-34(13-10-16)14-18-2-1-11-29-18/h3-8,16,18,29H,1-2,9-14H2,(H2,28,35,36)(H,30,31,32,33)/t18-/m0/s1
InChIKeyWYLBWIZCNKSPCW-SFHVURJKSA-N
MW535.60 g/mol
LogP3.13
Rot. Bonds6

About 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266469) has the molecular formula C24H28F3N7O2S and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266469
Molecular FormulaC24H28F3N7O2S
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Name3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C[C@@H]4CCCN4)CC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C24H28F3N7O2S/c25-24(26,27)20-8-7-19(21(22(20)37(28,35)36)23-30-32-33-31-23)17-5-3-15(4-6-17)16-9-12-34(13-10-16)14-18-2-1-11-29-18/h3-8,16,18,29H,1-2,9-14H2,(H2,28,35,36)(H,30,31,32,33)/t18-/m0/s1
InChIKeyWYLBWIZCNKSPCW-SFHVURJKSA-N
XLogP3.13
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266469) is 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C[C@@H]4CCCN4)CC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WYLBWIZCNKSPCW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28F3N7O2S/c25-24(26,27)20-8-7-19(21(22(20)37(28,35)36)23-30-32-33-31-23)17-5-3-15(4-6-17)16-9-12-34(13-10-16)14-18-2-1-11-29-18/h3-8,16,18,29H,1-2,9-14H2,(H2,28,35,36)(H,30,31,32,33)/t18-/m0/s1.
What are the key properties of 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 535.60 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).