N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide

C20H20N2O4S3 — CID 18578080

IUPACN-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4cccs4)cc32)cc1
InChIInChI=1S/C20H20N2O4S3/c1-15-6-10-18(11-7-15)29(25,26)22-12-2-4-16-8-9-17(14-19(16)22)21-28(23,24)20-5-3-13-27-20/h3,5-11,13-14,21H,2,4,12H2,1H3
InChIKeyUXEGGQLBIMVXPJ-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.00
Rot. Bonds5

About N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide

N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide (PubChem CID 18578080) has the molecular formula C20H20N2O4S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide
PubChem CID18578080
Molecular FormulaC20H20N2O4S3
Molecular Weight448.59 g/mol
Exact Mass448.06
IUPAC NameN-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4cccs4)cc32)cc1
InChIInChI=1S/C20H20N2O4S3/c1-15-6-10-18(11-7-15)29(25,26)22-12-2-4-16-8-9-17(14-19(16)22)21-28(23,24)20-5-3-13-27-20/h3,5-11,13-14,21H,2,4,12H2,1H3
InChIKeyUXEGGQLBIMVXPJ-UHFFFAOYSA-N
XLogP4.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide (CID 18578080) is N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4cccs4)cc32)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide?
The InChIKey is UXEGGQLBIMVXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S3/c1-15-6-10-18(11-7-15)29(25,26)22-12-2-4-16-8-9-17(14-19(16)22)21-28(23,24)20-5-3-13-27-20/h3,5-11,13-14,21H,2,4,12H2,1H3.
What are the key properties of N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide?
N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide has a molecular weight of 448.59 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 18578080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).