5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide

C24H31N3O5S — CID 20638948

IUPAC5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc([C@@H](O)CNCCOc2ccc3[nH]c4c(c3c2)CCCCC4)ccc1O
InChIInChI=1S/C24H31N3O5S/c1-25-33(30,31)24-13-16(7-10-22(24)28)23(29)15-26-11-12-32-17-8-9-21-19(14-17)18-5-3-2-4-6-20(18)27-21/h7-10,13-14,23,25-29H,2-6,11-12,15H2,1H3/t23-/m0/s1
InChIKeyXXXHDDAEJYPCDE-QHCPKHFHSA-N
MW473.60 g/mol
LogP2.75
Rot. Bonds9

About 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide

5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide (PubChem CID 20638948) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide
PubChem CID20638948
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc([C@@H](O)CNCCOc2ccc3[nH]c4c(c3c2)CCCCC4)ccc1O
InChIInChI=1S/C24H31N3O5S/c1-25-33(30,31)24-13-16(7-10-22(24)28)23(29)15-26-11-12-32-17-8-9-21-19(14-17)18-5-3-2-4-6-20(18)27-21/h7-10,13-14,23,25-29H,2-6,11-12,15H2,1H3/t23-/m0/s1
InChIKeyXXXHDDAEJYPCDE-QHCPKHFHSA-N
XLogP2.75
TPSA123.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-chloro-5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 70245144
2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 70245146
N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111254
N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111247
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[[7-(trifluoromethyl)-9H-carbazol-2-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036050
N-[3-[1-hydroxy-2-[2-[(6-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 18380520
N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[(7-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10206627
5-[2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-hydroxyethyl]-N,N-dimethyl-2-phenylmethoxybenzenesulfonamide
CID 18615207
5-[(1R)-2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methyl-2-oxo-1,3-benzoxazole-3-sulfonamide
CID 142649023
N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034972
ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
CID 66911906

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide (CID 20638948) is 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc([C@@H](O)CNCCOc2ccc3[nH]c4c(c3c2)CCCCC4)ccc1O.
What is the InChIKey of 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide?
The InChIKey is XXXHDDAEJYPCDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-25-33(30,31)24-13-16(7-10-22(24)28)23(29)15-26-11-12-32-17-8-9-21-19(14-17)18-5-3-2-4-6-20(18)27-21/h7-10,13-14,23,25-29H,2-6,11-12,15H2,1H3/t23-/m0/s1.
What are the key properties of 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide?
5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 20638948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).