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

C38H39N3O4S — CID 70034775

IUPACN-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCc1ccc2c3ccc(OCCNC[C@H](O)c4cccc(N(Cc5ccccc5)S(C)(=O)=O)c4)cc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C38H39N3O4S/c1-28-16-18-34-35-19-17-33(24-37(35)40(36(34)22-28)26-29-10-5-3-6-11-29)45-21-20-39-25-38(42)31-14-9-15-32(23-31)41(46(2,43)44)27-30-12-7-4-8-13-30/h3-19,22-24,38-39,42H,20-21,25-27H2,1-2H3/t38-/m0/s1
InChIKeyFJXQMBRQLGAJII-LHEWISCISA-N
MW633.81 g/mol
LogP6.82
Rot. Bonds13

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

N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 70034775) has the molecular formula C38H39N3O4S and a molecular weight of 633.81 g/mol. Its IUPAC name is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID70034775
Molecular FormulaC38H39N3O4S
Molecular Weight633.81 g/mol
Exact Mass633.27
IUPAC NameN-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCc1ccc2c3ccc(OCCNC[C@H](O)c4cccc(N(Cc5ccccc5)S(C)(=O)=O)c4)cc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C38H39N3O4S/c1-28-16-18-34-35-19-17-33(24-37(35)40(36(34)22-28)26-29-10-5-3-6-11-29)45-21-20-39-25-38(42)31-14-9-15-32(23-31)41(46(2,43)44)27-30-12-7-4-8-13-30/h3-19,22-24,38-39,42H,20-21,25-27H2,1-2H3/t38-/m0/s1
InChIKeyFJXQMBRQLGAJII-LHEWISCISA-N
XLogP6.82
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 56.82
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 70034775) is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is Cc1ccc2c3ccc(OCCNC[C@H](O)c4cccc(N(Cc5ccccc5)S(C)(=O)=O)c4)cc3n(Cc3ccccc3)c2c1.
What is the InChIKey of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is FJXQMBRQLGAJII-LHEWISCISA-N. The full InChI is InChI=1S/C38H39N3O4S/c1-28-16-18-34-35-19-17-33(24-37(35)40(36(34)22-28)26-29-10-5-3-6-11-29)45-21-20-39-25-38(42)31-14-9-15-32(23-31)41(46(2,43)44)27-30-12-7-4-8-13-30/h3-19,22-24,38-39,42H,20-21,25-27H2,1-2H3/t38-/m0/s1.
What are the key properties of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 633.81 g/mol, XLogP of 6.82, 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-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70034775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).