2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide

C21H22N2O4S3 — CID 43955914

IUPAC2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C21H22N2O4S3/c1-15-6-3-8-20(16(15)2)29(24,25)22-18-10-11-19-17(14-18)7-4-12-23(19)30(26,27)21-9-5-13-28-21/h3,5-6,8-11,13-14,22H,4,7,12H2,1-2H3
InChIKeyMLMXLCUFHZEGGJ-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.31
Rot. Bonds5

About 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide

2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (PubChem CID 43955914) has the molecular formula C21H22N2O4S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
PubChem CID43955914
Molecular FormulaC21H22N2O4S3
Molecular Weight462.62 g/mol
Exact Mass462.07
IUPAC Name2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C21H22N2O4S3/c1-15-6-3-8-20(16(15)2)29(24,25)22-18-10-11-19-17(14-18)7-4-12-23(19)30(26,27)21-9-5-13-28-21/h3,5-6,8-11,13-14,22H,4,7,12H2,1-2H3
InChIKeyMLMXLCUFHZEGGJ-UHFFFAOYSA-N
XLogP4.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955900
2,5-difluoro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955897
3-chloro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27546036
2,4-dimethoxy-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27441200
N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43955894
3,4-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831231
3,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)butanamide
CID 7657771
3,5-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831226
3-fluoro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 43990543
3-bromo-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 27545934
ethyl 4-oxo-4-[(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)amino]butanoate
CID 30679153
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)thiophene-2-sulfonamide
CID 7517976

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (CID 43955914) is 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1C.
What is the InChIKey of 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The InChIKey is MLMXLCUFHZEGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S3/c1-15-6-3-8-20(16(15)2)29(24,25)22-18-10-11-19-17(14-18)7-4-12-23(19)30(26,27)21-9-5-13-28-21/h3,5-6,8-11,13-14,22H,4,7,12H2,1-2H3.
What are the key properties of 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is sourced from PubChem (CID 43955914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).