N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C25H23F3N2O4S — CID 118374184

IUPACN-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2c3ccccc3c3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O4S/c26-25(27,28)34-16-12-14-17(15-13-16)35(32,33)29-20-8-5-11-23(24(20)31)30-21-9-3-1-6-18(21)19-7-2-4-10-22(19)30/h1-4,6-7,9-10,12-15,20,23-24,29,31H,5,8,11H2/t20-,23+,24+/m0/s1
InChIKeyQXJHORIEWIEORM-TUACAJSNSA-N
MW504.53 g/mol
LogP5.13
Rot. Bonds5

About N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 118374184) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID118374184
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC NameN-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2c3ccccc3c3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O4S/c26-25(27,28)34-16-12-14-17(15-13-16)35(32,33)29-20-8-5-11-23(24(20)31)30-21-9-3-1-6-18(21)19-7-2-4-10-22(19)30/h1-4,6-7,9-10,12-15,20,23-24,29,31H,5,8,11H2/t20-,23+,24+/m0/s1
InChIKeyQXJHORIEWIEORM-TUACAJSNSA-N
XLogP5.13
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 118374184) is N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@H]1CCC[C@@H](n2c3ccccc3c3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QXJHORIEWIEORM-TUACAJSNSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c26-25(27,28)34-16-12-14-17(15-13-16)35(32,33)29-20-8-5-11-23(24(20)31)30-21-9-3-1-6-18(21)19-7-2-4-10-22(19)30/h1-4,6-7,9-10,12-15,20,23-24,29,31H,5,8,11H2/t20-,23+,24+/m0/s1.
What are the key properties of N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 504.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 118374184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).