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

C32H32F4N4O6S2 — CID 135352022

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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@@](O)(C(F)(F)F)C[C@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C32H32F4N4O6S2/c1-44-23-8-5-21(28(15-23)45-2)18-40(30-37-19-38-47-30)48(42,43)24-9-10-25-26(11-14-46-29(25)16-24)39-13-12-31(41,32(34,35)36)17-27(39)20-3-6-22(33)7-4-20/h3-10,15-16,19,26-27,41H,11-14,17-18H2,1-2H3/t26?,27-,31-/m0/s1
InChIKeyRBJMSKWNPSUGCJ-XTEJFLLXSA-N
MW708.76 g/mol
LogP6.04
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135352022) has the molecular formula C32H32F4N4O6S2 and a molecular weight of 708.76 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135352022
Molecular FormulaC32H32F4N4O6S2
Molecular Weight708.76 g/mol
Exact Mass708.17
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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@@](O)(C(F)(F)F)C[C@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C32H32F4N4O6S2/c1-44-23-8-5-21(28(15-23)45-2)18-40(30-37-19-38-47-30)48(42,43)24-9-10-25-26(11-14-46-29(25)16-24)39-13-12-31(41,32(34,35)36)17-27(39)20-3-6-22(33)7-4-20/h3-10,15-16,19,26-27,41H,11-14,17-18H2,1-2H3/t26?,27-,31-/m0/s1
InChIKeyRBJMSKWNPSUGCJ-XTEJFLLXSA-N
XLogP6.04
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135352022) is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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@@](O)(C(F)(F)F)C[C@H]2c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is RBJMSKWNPSUGCJ-XTEJFLLXSA-N. The full InChI is InChI=1S/C32H32F4N4O6S2/c1-44-23-8-5-21(28(15-23)45-2)18-40(30-37-19-38-47-30)48(42,43)24-9-10-25-26(11-14-46-29(25)16-24)39-13-12-31(41,32(34,35)36)17-27(39)20-3-6-22(33)7-4-20/h3-10,15-16,19,26-27,41H,11-14,17-18H2,1-2H3/t26?,27-,31-/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-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-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 708.76 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135352022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).