N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride

C23H29ClFN3O4S — CID 22111254

IUPACN-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c4c([nH]c3c2)CCCC4)ccc1F.Cl
InChIInChI=1S/C23H28FN3O4S.ClH/c1-32(29,30)27-22-12-15(6-9-19(22)24)23(28)14-25-10-11-31-16-7-8-18-17-4-2-3-5-20(17)26-21(18)13-16;/h6-9,12-13,23,25-28H,2-5,10-11,14H2,1H3;1H
InChIKeyKKCIUBIAHACYNU-UHFFFAOYSA-N
MW498.02 g/mol
LogP3.68
Rot. Bonds9

About N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride

N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 22111254) has the molecular formula C23H29ClFN3O4S and a molecular weight of 498.02 g/mol. Its IUPAC name is N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID22111254
Molecular FormulaC23H29ClFN3O4S
Molecular Weight498.02 g/mol
Exact Mass497.16
IUPAC NameN-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c4c([nH]c3c2)CCCC4)ccc1F.Cl
InChIInChI=1S/C23H28FN3O4S.ClH/c1-32(29,30)27-22-12-15(6-9-19(22)24)23(28)14-25-10-11-31-16-7-8-18-17-4-2-3-5-20(17)26-21(18)13-16;/h6-9,12-13,23,25-28H,2-5,10-11,14H2,1H3;1H
InChIKeyKKCIUBIAHACYNU-UHFFFAOYSA-N
XLogP3.68
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate
CID 10279037
N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
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N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
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N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
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N-[2-chloro-5-[(1R)-1-hydroxy-2-[2-[(7-methoxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036087
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[(7-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10206627
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[[7-(trifluoromethyl)-9H-carbazol-2-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036050
5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide
CID 20638948
2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 70245146
2-chloro-5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 70245144
N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034319
N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 70035004

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride (CID 22111254) is N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c4c([nH]c3c2)CCCC4)ccc1F.Cl.
What is the InChIKey of N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is KKCIUBIAHACYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S.ClH/c1-32(29,30)27-22-12-15(6-9-19(22)24)23(28)14-25-10-11-31-16-7-8-18-17-4-2-3-5-20(17)26-21(18)13-16;/h6-9,12-13,23,25-28H,2-5,10-11,14H2,1H3;1H.
What are the key properties of N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride?
N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 498.02 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 22111254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).