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

C38H36F3N3O4S — CID 70037140

IUPACN-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(C(F)(F)F)cc4n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C38H36F3N3O4S/c1-49(46,47)44(26-28-11-6-3-7-12-28)31-14-8-13-29(21-31)37(45)24-42-19-20-48-32-16-18-34-33-17-15-30(38(39,40)41)22-35(33)43(36(34)23-32)25-27-9-4-2-5-10-27/h2-18,21-23,37,42,45H,19-20,24-26H2,1H3/t37-/m0/s1
InChIKeyWRBYWQDTQLQIQK-QNGWXLTQSA-N
MW687.78 g/mol
LogP7.53
Rot. Bonds13

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

N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 70037140) has the molecular formula C38H36F3N3O4S and a molecular weight of 687.78 g/mol. Its IUPAC name is N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID70037140
Molecular FormulaC38H36F3N3O4S
Molecular Weight687.78 g/mol
Exact Mass687.24
IUPAC NameN-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(C(F)(F)F)cc4n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C38H36F3N3O4S/c1-49(46,47)44(26-28-11-6-3-7-12-28)31-14-8-13-29(21-31)37(45)24-42-19-20-48-32-16-18-34-33-17-15-30(38(39,40)41)22-35(33)43(36(34)23-32)25-27-9-4-2-5-10-27/h2-18,21-23,37,42,45H,19-20,24-26H2,1H3/t37-/m0/s1
InChIKeyWRBYWQDTQLQIQK-QNGWXLTQSA-N
XLogP7.53
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 57.53
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

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CID 70034775
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
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N-[3-[(1R)-2-[2-(7-amino-9-benzylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]-N-benzylmethanesulfonamide
CID 70035163
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 70037140) is N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccccc1)c1cccc([C@@H](O)CNCCOc2ccc3c4ccc(C(F)(F)F)cc4n(Cc4ccccc4)c3c2)c1.
What is the InChIKey of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is WRBYWQDTQLQIQK-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H36F3N3O4S/c1-49(46,47)44(26-28-11-6-3-7-12-28)31-14-8-13-29(21-31)37(45)24-42-19-20-48-32-16-18-34-33-17-15-30(38(39,40)41)22-35(33)43(36(34)23-32)25-27-9-4-2-5-10-27/h2-18,21-23,37,42,45H,19-20,24-26H2,1H3/t37-/m0/s1.
What are the key properties of N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-benzyl-N-[3-[(1R)-2-[2-[9-benzyl-7-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 687.78 g/mol, XLogP of 7.53, 13 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-(trifluoromethyl)carbazol-2-yl]oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70037140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).