4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide

C31H37N3O3S — CID 130227758

IUPAC4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCOc1c(C)cc(S(=O)(=O)NCC2CCN(Cc3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1C
InChIInChI=1S/C31H37N3O3S/c1-4-37-31-22(2)18-26(19-23(31)3)38(35,36)32-20-24-14-16-34(17-15-24)21-28-27-12-8-9-13-29(27)33-30(28)25-10-6-5-7-11-25/h5-13,18-19,24,32-33H,4,14-17,20-21H2,1-3H3
InChIKeyCYSFOXFHSCPSNR-UHFFFAOYSA-N
MW531.72 g/mol
LogP6.04
Rot. Bonds9

About 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide

4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 130227758) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID130227758
Molecular FormulaC31H37N3O3S
Molecular Weight531.72 g/mol
Exact Mass531.26
IUPAC Name4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCOc1c(C)cc(S(=O)(=O)NCC2CCN(Cc3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1C
InChIInChI=1S/C31H37N3O3S/c1-4-37-31-22(2)18-26(19-23(31)3)38(35,36)32-20-24-14-16-34(17-15-24)21-28-27-12-8-9-13-29(27)33-30(28)25-10-6-5-7-11-25/h5-13,18-19,24,32-33H,4,14-17,20-21H2,1-3H3
InChIKeyCYSFOXFHSCPSNR-UHFFFAOYSA-N
XLogP6.04
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide (CID 130227758) is 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide is CCOc1c(C)cc(S(=O)(=O)NCC2CCN(Cc3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1C.
What is the InChIKey of 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is CYSFOXFHSCPSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-4-37-31-22(2)18-26(19-23(31)3)38(35,36)32-20-24-14-16-34(17-15-24)21-28-27-12-8-9-13-29(27)33-30(28)25-10-6-5-7-11-25/h5-13,18-19,24,32-33H,4,14-17,20-21H2,1-3H3.
What are the key properties of 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide?
4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 531.72 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,5-dimethyl-N-[[1-[(2-phenyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 130227758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).