N-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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 135352221

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@H](C(F)(F)F)C[C@@H]2c2ccnn2C)c(OC)c1
InChIInChI=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/t20-,24?,26+/m0/s1
InChIKeyDXIBTPZYVMCBCN-KDUSFZBUSA-N
MW678.76 g/mol
LogP5.52
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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-[(2R,4S)-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 135352221) has the molecular formula C30H33F3N6O5S2 and a molecular weight of 678.76 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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 NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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 CID135352221
Molecular FormulaC30H33F3N6O5S2
Molecular Weight678.76 g/mol
Exact Mass678.19
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@H](C(F)(F)F)C[C@@H]2c2ccnn2C)c(OC)c1
InChIInChI=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/t20-,24?,26+/m0/s1
InChIKeyDXIBTPZYVMCBCN-KDUSFZBUSA-N
XLogP5.52
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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-[(2R,4S)-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 135352221) is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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-[(2R,4S)-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-[(2R,4S)-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)OCCC3N2CC[C@H](C(F)(F)F)C[C@@H]2c2ccnn2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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-KDUSFZBUSA-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/t20-,24?,26+/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2R,4S)-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-[(2R,4S)-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-[(2R,4S)-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 135352221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).