N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C27H26F3N3O4S2 — CID 140905143

IUPACN-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CN(C2CC2)C[C@H](N2c3ccccc3Sc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O4S2/c28-27(29,30)37-18-11-13-19(14-12-18)39(35,36)31-20-15-32(17-9-10-17)16-23(26(20)34)33-21-5-1-3-7-24(21)38-25-8-4-2-6-22(25)33/h1-8,11-14,17,20,23,26,31,34H,9-10,15-16H2/t20-,23+,26+/m1/s1
InChIKeyUKZUHUURQHHJTJ-SEIBCYHCSA-N
MW577.65 g/mol
LogP4.74
Rot. Bonds6

About N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 140905143) has the molecular formula C27H26F3N3O4S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID140905143
Molecular FormulaC27H26F3N3O4S2
Molecular Weight577.65 g/mol
Exact Mass577.13
IUPAC NameN-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CN(C2CC2)C[C@H](N2c3ccccc3Sc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O4S2/c28-27(29,30)37-18-11-13-19(14-12-18)39(35,36)31-20-15-32(17-9-10-17)16-23(26(20)34)33-21-5-1-3-7-24(21)38-25-8-4-2-6-22(25)33/h1-8,11-14,17,20,23,26,31,34H,9-10,15-16H2/t20-,23+,26+/m1/s1
InChIKeyUKZUHUURQHHJTJ-SEIBCYHCSA-N
XLogP4.74
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 140905143) is N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1CN(C2CC2)C[C@H](N2c3ccccc3Sc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is UKZUHUURQHHJTJ-SEIBCYHCSA-N. The full InChI is InChI=1S/C27H26F3N3O4S2/c28-27(29,30)37-18-11-13-19(14-12-18)39(35,36)31-20-15-32(17-9-10-17)16-23(26(20)34)33-21-5-1-3-7-24(21)38-25-8-4-2-6-22(25)33/h1-8,11-14,17,20,23,26,31,34H,9-10,15-16H2/t20-,23+,26+/m1/s1.
What are the key properties of N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 577.65 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 140905143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).