N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide

C27H29N3O3S — CID 90807408

IUPACN-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide
SMILESO=C(c1ccc2c(c1)CCC(NS(=O)(=O)c1ccccc1)N2Cc1ccccc1)N1CCCC1
InChIInChI=1S/C27H29N3O3S/c31-27(29-17-7-8-18-29)23-13-15-25-22(19-23)14-16-26(30(25)20-21-9-3-1-4-10-21)28-34(32,33)24-11-5-2-6-12-24/h1-6,9-13,15,19,26,28H,7-8,14,16-18,20H2
InChIKeyTUILNEVMQOVZIY-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.18
Rot. Bonds6

About N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide

N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide (PubChem CID 90807408) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide
PubChem CID90807408
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide
SMILESO=C(c1ccc2c(c1)CCC(NS(=O)(=O)c1ccccc1)N2Cc1ccccc1)N1CCCC1
InChIInChI=1S/C27H29N3O3S/c31-27(29-17-7-8-18-29)23-13-15-25-22(19-23)14-16-26(30(25)20-21-9-3-1-4-10-21)28-34(32,33)24-11-5-2-6-12-24/h1-6,9-13,15,19,26,28H,7-8,14,16-18,20H2
InChIKeyTUILNEVMQOVZIY-UHFFFAOYSA-N
XLogP4.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonamido)-1-benzyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66757474
1-benzyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 53135752
[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 42929862
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
N-[3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 55349182
5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
CID 9314912
[3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorophenyl]-piperidin-1-ylmethanone
CID 134016677
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
N-[1-(2-chloroquinoline-6-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 55731324
N-[1-(3-cyanobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 33161452
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide (CID 90807408) is N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide is O=C(c1ccc2c(c1)CCC(NS(=O)(=O)c1ccccc1)N2Cc1ccccc1)N1CCCC1.
What is the InChIKey of N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide?
The InChIKey is TUILNEVMQOVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c31-27(29-17-7-8-18-29)23-13-15-25-22(19-23)14-16-26(30(25)20-21-9-3-1-4-10-21)28-34(32,33)24-11-5-2-6-12-24/h1-6,9-13,15,19,26,28H,7-8,14,16-18,20H2.
What are the key properties of N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide?
N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide has a molecular weight of 475.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]benzenesulfonamide is sourced from PubChem (CID 90807408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).