N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H17F3N2O4S — CID 97414114

IUPACN-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc([C@@H](O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C18H17F3N2O4S/c1-23-11-15(14-4-2-3-5-16(14)23)17(24)10-22-28(25,26)13-8-6-12(7-9-13)27-18(19,20)21/h2-9,11,17,22,24H,10H2,1H3/t17-/m0/s1
InChIKeyJRGZGSHDOUSAFV-KRWDZBQOSA-N
MW414.41 g/mol
LogP3.09
Rot. Bonds6

About N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 97414114) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID97414114
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC NameN-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc([C@@H](O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C18H17F3N2O4S/c1-23-11-15(14-4-2-3-5-16(14)23)17(24)10-22-28(25,26)13-8-6-12(7-9-13)27-18(19,20)21/h2-9,11,17,22,24H,10H2,1H3/t17-/m0/s1
InChIKeyJRGZGSHDOUSAFV-KRWDZBQOSA-N
XLogP3.09
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-difluoro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535169
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-methoxybenzenesulfonamide
CID 90535159
3-chloro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535166
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 90535146
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 90535201
N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 97414088
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90490882
N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide
CID 97415042
methyl 4-[[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]sulfamoyl]benzoate
CID 71796934
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 90535155
2,4-dichloro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-5-methylbenzenesulfonamide
CID 90535215
3-chloro-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2-methylbenzenesulfonamide
CID 97414090

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 97414114) is N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is Cn1cc([C@@H](O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JRGZGSHDOUSAFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-23-11-15(14-4-2-3-5-16(14)23)17(24)10-22-28(25,26)13-8-6-12(7-9-13)27-18(19,20)21/h2-9,11,17,22,24H,10H2,1H3/t17-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 414.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 97414114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).