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

C25H21F5N2O4S — CID 123592617

IUPACN-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(n2c3ccc(F)cc3c3cc(F)ccc32)C1O)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
InChIKeyVWCZIAOWRUOSRT-UHFFFAOYSA-N
MW540.51 g/mol
LogP5.40
Rot. Bonds5

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

N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 123592617) has the molecular formula C25H21F5N2O4S and a molecular weight of 540.51 g/mol. Its IUPAC name is N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID123592617
Molecular FormulaC25H21F5N2O4S
Molecular Weight540.51 g/mol
Exact Mass540.11
IUPAC NameN-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(n2c3ccc(F)cc3c3cc(F)ccc32)C1O)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
InChIKeyVWCZIAOWRUOSRT-UHFFFAOYSA-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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Related Compounds

N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(4-methoxyphenyl)methanesulfonamide
CID 2888752
N-[5-(5-fluoro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71451924
9-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222548
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2908002
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 3822887
(3-Carbazol-9-yl-2-hydroxypropyl)(2-methoxyphenyl)(phenylsulfonyl)amine
CID 3727169
N-(3-carbazol-9-yl-2-hydroxypropyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 145969138
N-(3-carbazol-9-yl-2-hydroxypropyl)-N-cyclohexyl-4-methoxybenzenesulfonamide
CID 145973319
N-(3-carbazol-9-yl-2-hydroxypropyl)-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 145975195
N-benzyl-N-(3-carbazol-9-yl-2-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 145975379
N-(3-carbazol-9-yl-2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 145978056
US10383880, Example 210
CID 89897844

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 123592617) is N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCCC(n2c3ccc(F)cc3c3cc(F)ccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VWCZIAOWRUOSRT-UHFFFAOYSA-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.
What are the key properties of N-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[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-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 123592617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).