N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C25H21F5N2O4S — CID 118374208

IUPACN-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21F5N2O4S/c26-14-4-10-21-18(12-14)19-13-15(27)5-11-22(19)32(21)23-3-1-2-20(24(23)33)31-37(34,35)17-8-6-16(7-9-17)36-25(28,29)30/h4-13,20,23-24,31,33H,1-3H2/t20-,23+,24+/m1/s1
InChIKeyVWCZIAOWRUOSRT-QDSKXPNFSA-N
MW540.51 g/mol
LogP5.40
Rot. Bonds5

About N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 118374208) has the molecular formula C25H21F5N2O4S and a molecular weight of 540.51 g/mol. Its IUPAC name is N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID118374208
Molecular FormulaC25H21F5N2O4S
Molecular Weight540.51 g/mol
Exact Mass540.11
IUPAC NameN-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21F5N2O4S/c26-14-4-10-21-18(12-14)19-13-15(27)5-11-22(19)32(21)23-3-1-2-20(24(23)33)31-37(34,35)17-8-6-16(7-9-17)36-25(28,29)30/h4-13,20,23-24,31,33H,1-3H2/t20-,23+,24+/m1/s1
InChIKeyVWCZIAOWRUOSRT-QDSKXPNFSA-N
XLogP5.40
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 118374208) is N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1CCC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VWCZIAOWRUOSRT-QDSKXPNFSA-N. The full InChI is InChI=1S/C25H21F5N2O4S/c26-14-4-10-21-18(12-14)19-13-15(27)5-11-22(19)32(21)23-3-1-2-20(24(23)33)31-37(34,35)17-8-6-16(7-9-17)36-25(28,29)30/h4-13,20,23-24,31,33H,1-3H2/t20-,23+,24+/m1/s1.
What are the key properties of N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 540.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 118374208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).