N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide

C22H28N2O5S2 — CID 55872397

IUPACN-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H28N2O5S2/c1-15-8-9-18(31(28,29)23-22(2,3)4)14-19(15)21(25)24-12-6-7-16-13-17(30(5,26)27)10-11-20(16)24/h8-11,13-14,23H,6-7,12H2,1-5H3
InChIKeyLSELOWLMSKXHIU-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.07
Rot. Bonds4

About N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide

N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide (PubChem CID 55872397) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
PubChem CID55872397
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC NameN-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H28N2O5S2/c1-15-8-9-18(31(28,29)23-22(2,3)4)14-19(15)21(25)24-12-6-7-16-13-17(30(5,26)27)10-11-20(16)24/h8-11,13-14,23H,6-7,12H2,1-5H3
InChIKeyLSELOWLMSKXHIU-UHFFFAOYSA-N
XLogP3.07
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 126837848
N-tert-butyl-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248086
1-(2,5-dimethylbenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435480
(4-chloro-2-iodophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874081
N,N-diethyl-3-(6-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-4-methylbenzenesulfonamide
CID 55614517
(2-methylquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60530096
(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872666
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate
CID 35508539
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55873057
1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide (CID 55872397) is N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The InChIKey is LSELOWLMSKXHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-15-8-9-18(31(28,29)23-22(2,3)4)14-19(15)21(25)24-12-6-7-16-13-17(30(5,26)27)10-11-20(16)24/h8-11,13-14,23H,6-7,12H2,1-5H3.
What are the key properties of N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide has a molecular weight of 464.61 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55872397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).