N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C30H33F3N6O5S2 — CID 135352222

About N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135352222) has the molecular formula C30H33F3N6O5S2 and a molecular weight of 678.76 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 135352222
• Molecular Formula: C30H33F3N6O5S2
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.19
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CCC(C(F)(F)F)CC2c2ccnn2C)c(OC)c1
• InChI: InChI=1S/C30H33F3N6O5S2/c1-37-25(8-11-35-37)26-14-20(30(31,32)33)9-12-38(26)24-10-13-44-28-16-22(6-7-23(24)28)46(40,41)39(29-34-18-36-45-29)17-19-4-5-21(42-2)15-27(19)43-3/h4-8,11,15-16,18,20,24,26H,9-10,12-14,17H2,1-3H3
• InChIKey: DXIBTPZYVMCBCN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 111.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135352222) is N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CCC(C(F)(F)F)CC2c2ccnn2C)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is DXIBTPZYVMCBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O5S2/c1-37-25(8-11-35-37)26-14-20(30(31,32)33)9-12-38(26)24-10-13-44-28-16-22(6-7-23(24)28)46(40,41)39(29-34-18-36-45-29)17-19-4-5-21(42-2)15-27(19)43-3/h4-8,11,15-16,18,20,24,26H,9-10,12-14,17H2,1-3H3.

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 678.76 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135352222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).