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

C23H21F5N4O3S2 — CID 135284015

IUPAC(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)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)F)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F5N4O3S2/c24-17-4-1-13(9-18(17)25)20-10-14(23(26,27)28)5-7-32(20)19-6-8-35-21-11-15(2-3-16(19)21)37(33,34)31-22-29-12-30-36-22/h1-4,9,11-12,14,19-20H,5-8,10H2,(H,29,30,31)/t14-,19+,20-/m1/s1
InChIKeyIZAJZNQIPPFVMN-VOBQZIQPSA-N
MW560.57 g/mol
LogP5.46
Rot. Bonds5

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

(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284015) has the molecular formula C23H21F5N4O3S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135284015
Molecular FormulaC23H21F5N4O3S2
Molecular Weight560.57 g/mol
Exact Mass560.10
IUPAC Name(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)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)F)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F5N4O3S2/c24-17-4-1-13(9-18(17)25)20-10-14(23(26,27)28)5-7-32(20)19-6-8-35-21-11-15(2-3-16(19)21)37(33,34)31-22-29-12-30-36-22/h1-4,9,11-12,14,19-20H,5-8,10H2,(H,29,30,31)/t14-,19+,20-/m1/s1
InChIKeyIZAJZNQIPPFVMN-VOBQZIQPSA-N
XLogP5.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284015) is (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-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 (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)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)F)C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is IZAJZNQIPPFVMN-VOBQZIQPSA-N. The full InChI is InChI=1S/C23H21F5N4O3S2/c24-17-4-1-13(9-18(17)25)20-10-14(23(26,27)28)5-7-32(20)19-6-8-35-21-11-15(2-3-16(19)21)37(33,34)31-22-29-12-30-36-22/h1-4,9,11-12,14,19-20H,5-8,10H2,(H,29,30,31)/t14-,19+,20-/m1/s1.
What are the key properties of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 560.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).