N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C24H20F5N3O4S — CID 126673510

IUPACN-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CNC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F5N3O4S/c25-13-1-7-20-17(9-13)18-10-14(26)2-8-21(18)32(20)22-12-30-11-19(23(22)33)31-37(34,35)16-5-3-15(4-6-16)36-24(27,28)29/h1-10,19,22-23,30-31,33H,11-12H2/t19-,22+,23+/m1/s1
InChIKeyBXFJZNJLIWXLGS-OIBXWCBGSA-N
MW541.50 g/mol
LogP3.82
Rot. Bonds5

About N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 126673510) has the molecular formula C24H20F5N3O4S and a molecular weight of 541.50 g/mol. Its IUPAC name is N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID126673510
Molecular FormulaC24H20F5N3O4S
Molecular Weight541.50 g/mol
Exact Mass541.11
IUPAC NameN-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CNC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F5N3O4S/c25-13-1-7-20-17(9-13)18-10-14(26)2-8-21(18)32(20)22-12-30-11-19(23(22)33)31-37(34,35)16-5-3-15(4-6-16)36-24(27,28)29/h1-10,19,22-23,30-31,33H,11-12H2/t19-,22+,23+/m1/s1
InChIKeyBXFJZNJLIWXLGS-OIBXWCBGSA-N
XLogP3.82
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 126673510) is N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1CNC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is BXFJZNJLIWXLGS-OIBXWCBGSA-N. The full InChI is InChI=1S/C24H20F5N3O4S/c25-13-1-7-20-17(9-13)18-10-14(26)2-8-21(18)32(20)22-12-30-11-19(23(22)33)31-37(34,35)16-5-3-15(4-6-16)36-24(27,28)29/h1-10,19,22-23,30-31,33H,11-12H2/t19-,22+,23+/m1/s1.
What are the key properties of N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 541.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 126673510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).