N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

C43H47N3O4S — CID 70033972

IUPACN-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(C5CCCCC5)cc4n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C43H47N3O4S/c1-51(48,49)46(31-33-14-7-3-8-15-33)37-19-11-18-36(26-37)43(47)29-44-24-25-50-38-21-23-40-39-22-20-35(34-16-9-4-10-17-34)27-41(39)45(42(40)28-38)30-32-12-5-2-6-13-32/h2-3,5-8,11-15,18-23,26-28,34,43-44,47H,4,9-10,16-17,24-25,29-31H2,1H3/t43-/m0/s1
InChIKeyOSICOBRWUJZHPK-QLKFWGTOSA-N
MW701.93 g/mol
LogP8.56
Rot. Bonds14

About N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 70033972) has the molecular formula C43H47N3O4S and a molecular weight of 701.93 g/mol. Its IUPAC name is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID70033972
Molecular FormulaC43H47N3O4S
Molecular Weight701.93 g/mol
Exact Mass701.33
IUPAC NameN-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(C5CCCCC5)cc4n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C43H47N3O4S/c1-51(48,49)46(31-33-14-7-3-8-15-33)37-19-11-18-36(26-37)43(47)29-44-24-25-50-38-21-23-40-39-22-20-35(34-16-9-4-10-17-34)27-41(39)45(42(40)28-38)30-32-12-5-2-6-13-32/h2-3,5-8,11-15,18-23,26-28,34,43-44,47H,4,9-10,16-17,24-25,29-31H2,1H3/t43-/m0/s1
InChIKeyOSICOBRWUJZHPK-QLKFWGTOSA-N
XLogP8.56
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.93
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70037503
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034775
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034079
N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide
CID 70035163
N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 70034698
ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
CID 66911895
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CID 15887685
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CID 69103611
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CID 58961388
N-[3-[1-hydroxy-2-[2-[(7-phenyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70034382
N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 45280024
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-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 70033972) is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(C5CCCCC5)cc4n(Cc4ccccc4)c3c2)c1.
What is the InChIKey of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is OSICOBRWUJZHPK-QLKFWGTOSA-N. The full InChI is InChI=1S/C43H47N3O4S/c1-51(48,49)46(31-33-14-7-3-8-15-33)37-19-11-18-36(26-37)43(47)29-44-24-25-50-38-21-23-40-39-22-20-35(34-16-9-4-10-17-34)27-41(39)45(42(40)28-38)30-32-12-5-2-6-13-32/h2-3,5-8,11-15,18-23,26-28,34,43-44,47H,4,9-10,16-17,24-25,29-31H2,1H3/t43-/m0/s1.
What are the key properties of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 701.93 g/mol, XLogP of 8.56, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70033972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).