N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

C31H30N2O3S — CID 17247947

IUPACN,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C31H30N2O3S/c1-24-14-16-27(17-15-24)31(34)33-20-8-13-28-21-29(18-19-30(28)33)37(35,36)32(22-25-9-4-2-5-10-25)23-26-11-6-3-7-12-26/h2-7,9-12,14-19,21H,8,13,20,22-23H2,1H3
InChIKeyLXTGJBKCZYRLHR-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.98
Rot. Bonds7

About N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 17247947) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID17247947
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
IUPAC NameN,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C31H30N2O3S/c1-24-14-16-27(17-15-24)31(34)33-20-8-13-28-21-29(18-19-30(28)33)37(35,36)32(22-25-9-4-2-5-10-25)23-26-11-6-3-7-12-26/h2-7,9-12,14-19,21H,8,13,20,22-23H2,1H3
InChIKeyLXTGJBKCZYRLHR-UHFFFAOYSA-N
XLogP5.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 17247947) is N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is LXTGJBKCZYRLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3S/c1-24-14-16-27(17-15-24)31(34)33-20-8-13-28-21-29(18-19-30(28)33)37(35,36)32(22-25-9-4-2-5-10-25)23-26-11-6-3-7-12-26/h2-7,9-12,14-19,21H,8,13,20,22-23H2,1H3.
What are the key properties of N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 510.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 17247947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).