N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide

C37H38N4O4S — CID 70035163

IUPACN-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(N)cc4n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C37H38N4O4S/c1-46(43,44)41(26-28-11-6-3-7-12-28)31-14-8-13-29(21-31)37(42)24-39-19-20-45-32-16-18-34-33-17-15-30(38)22-35(33)40(36(34)23-32)25-27-9-4-2-5-10-27/h2-18,21-23,37,39,42H,19-20,24-26,38H2,1H3/t37-/m0/s1
InChIKeyNTQNTDVKYRMDCY-QNGWXLTQSA-N
MW634.80 g/mol
LogP6.09
Rot. Bonds13

About N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide

N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide (PubChem CID 70035163) has the molecular formula C37H38N4O4S and a molecular weight of 634.80 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide
PubChem CID70035163
Molecular FormulaC37H38N4O4S
Molecular Weight634.80 g/mol
Exact Mass634.26
IUPAC NameN-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(N)cc4n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C37H38N4O4S/c1-46(43,44)41(26-28-11-6-3-7-12-28)31-14-8-13-29(21-31)37(42)24-39-19-20-45-32-16-18-34-33-17-15-30(38)22-35(33)40(36(34)23-32)25-27-9-4-2-5-10-27/h2-18,21-23,37,39,42H,19-20,24-26,38H2,1H3/t37-/m0/s1
InChIKeyNTQNTDVKYRMDCY-QNGWXLTQSA-N
XLogP6.09
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70037140
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-cyclohexylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70033972
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
N-[3-[1-hydroxy-2-[2-[(7-phenyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70034382
N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 70035004
N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 10204024
N-[3-[2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]phenyl]methanesulfonamide
CID 15887685
2-[2-[[2-[3-(dimethylsulfamoylamino)phenyl]-2-hydroxyethyl]amino]ethoxy]-9H-carbazole
CID 18615068

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide (CID 70035163) is N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide is CS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(N)cc4n(Cc4ccccc4)c3c2)c1.
What is the InChIKey of N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide?
The InChIKey is NTQNTDVKYRMDCY-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H38N4O4S/c1-46(43,44)41(26-28-11-6-3-7-12-28)31-14-8-13-29(21-31)37(42)24-39-19-20-45-32-16-18-34-33-17-15-30(38)22-35(33)40(36(34)23-32)25-27-9-4-2-5-10-27/h2-18,21-23,37,39,42H,19-20,24-26,38H2,1H3/t37-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide?
N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide has a molecular weight of 634.80 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide is sourced from PubChem (CID 70035163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).