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

C24H30ClN3O4S — CID 70245146

IUPAC2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(O)CNCCOc2ccc3[nH]c4c(c3c2)CCCCC4)ccc1Cl
InChIInChI=1S/C24H30ClN3O4S/c1-26-33(30,31)24-13-16(7-9-20(24)25)23(29)15-27-11-12-32-17-8-10-22-19(14-17)18-5-3-2-4-6-21(18)28-22/h7-10,13-14,23,26-29H,2-6,11-12,15H2,1H3
InChIKeyCCTXVQUIVWEVGV-UHFFFAOYSA-N
MW492.04 g/mol
LogP3.70
Rot. Bonds9

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

2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide (PubChem CID 70245146) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
PubChem CID70245146
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(O)CNCCOc2ccc3[nH]c4c(c3c2)CCCCC4)ccc1Cl
InChIInChI=1S/C24H30ClN3O4S/c1-26-33(30,31)24-13-16(7-9-20(24)25)23(29)15-27-11-12-32-17-8-10-22-19(14-17)18-5-3-2-4-6-21(18)28-22/h7-10,13-14,23,26-29H,2-6,11-12,15H2,1H3
InChIKeyCCTXVQUIVWEVGV-UHFFFAOYSA-N
XLogP3.70
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.70
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

2-chloro-5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 70245144
5-[(1R)-2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzenesulfonamide
CID 20638948
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-chloro-5-[(1R)-1-hydroxy-2-[2-[(7-methoxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036087
N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141438
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[(7-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10206627
2-ethoxy-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
CID 107958588
N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034972
N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 45280024
N-[2-chloro-5-[(1R)-2-[2-[(3-chloro-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide
CID 59370727
N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111247
5-[2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-hydroxyethyl]-N,N-dimethyl-2-phenylmethoxybenzenesulfonamide
CID 18615207

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide (CID 70245146) is 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(C(O)CNCCOc2ccc3[nH]c4c(c3c2)CCCCC4)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide?
The InChIKey is CCTXVQUIVWEVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-26-33(30,31)24-13-16(7-9-20(24)25)23(29)15-27-11-12-32-17-8-10-22-19(14-17)18-5-3-2-4-6-21(18)28-22/h7-10,13-14,23,26-29H,2-6,11-12,15H2,1H3.
What are the key properties of 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide?
2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide has a molecular weight of 492.04 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yloxy)ethylamino]-1-hydroxyethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70245146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).