(4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C23H23F3N4O3S2 — CID 163982481

IUPAC(4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](C(F)F)CC1c1ccc(F)cc1
InChIInChI=1S/C23H23F3N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(22(25)26)7-9-30(20)19-8-10-33-21-12-17(5-6-18(19)21)35(31,32)29-23-27-13-28-34-23/h1-6,12-13,15,19-20,22H,7-11H2,(H,27,28,29)/t15-,19-,20?/m1/s1
InChIKeySZQFWXLVDJAWLW-DMELYABHSA-N
MW524.59 g/mol
LogP5.02
Rot. Bonds6

About (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 163982481) has the molecular formula C23H23F3N4O3S2 and a molecular weight of 524.59 g/mol. Its IUPAC name is (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID163982481
Molecular FormulaC23H23F3N4O3S2
Molecular Weight524.59 g/mol
Exact Mass524.12
IUPAC Name(4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](C(F)F)CC1c1ccc(F)cc1
InChIInChI=1S/C23H23F3N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(22(25)26)7-9-30(20)19-8-10-33-21-12-17(5-6-18(19)21)35(31,32)29-23-27-13-28-34-23/h1-6,12-13,15,19-20,22H,7-11H2,(H,27,28,29)/t15-,19-,20?/m1/s1
InChIKeySZQFWXLVDJAWLW-DMELYABHSA-N
XLogP5.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 163982481) is (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](C(F)F)CC1c1ccc(F)cc1.
What is the InChIKey of (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is SZQFWXLVDJAWLW-DMELYABHSA-N. The full InChI is InChI=1S/C23H23F3N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(22(25)26)7-9-30(20)19-8-10-33-21-12-17(5-6-18(19)21)35(31,32)29-23-27-13-28-34-23/h1-6,12-13,15,19-20,22H,7-11H2,(H,27,28,29)/t15-,19-,20?/m1/s1.
What are the key properties of (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 524.59 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 163982481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).