3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

C25H28N2O2S2 — CID 90734306

IUPAC3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCc2cccnc2)cc2c(c1C(C)C)CCc1ccccc1S2
InChIInChI=1S/C25H28N2O2S2/c1-17(2)25-18(3)24(31(28,29)27-14-12-19-7-6-13-26-16-19)15-23-21(25)11-10-20-8-4-5-9-22(20)30-23/h4-9,13,15-17,27H,10-12,14H2,1-3H3
InChIKeyQRPUYLAFOHPHPT-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.28
Rot. Bonds6

About 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (PubChem CID 90734306) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
PubChem CID90734306
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCc2cccnc2)cc2c(c1C(C)C)CCc1ccccc1S2
InChIInChI=1S/C25H28N2O2S2/c1-17(2)25-18(3)24(31(28,29)27-14-12-19-7-6-13-26-16-19)15-23-21(25)11-10-20-8-4-5-9-22(20)30-23/h4-9,13,15-17,27H,10-12,14H2,1-3H3
InChIKeyQRPUYLAFOHPHPT-UHFFFAOYSA-N
XLogP5.28
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The IUPAC name of 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (CID 90734306) is 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.
What is the SMILES notation for 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The canonical SMILES for 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is Cc1c(S(=O)(=O)NCCc2cccnc2)cc2c(c1C(C)C)CCc1ccccc1S2.
What is the InChIKey of 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The InChIKey is QRPUYLAFOHPHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-17(2)25-18(3)24(31(28,29)27-14-12-19-7-6-13-26-16-19)15-23-21(25)11-10-20-8-4-5-9-22(20)30-23/h4-9,13,15-17,27H,10-12,14H2,1-3H3.
What are the key properties of 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide has a molecular weight of 452.65 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is sourced from PubChem (CID 90734306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).