N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide

C16H26N2O6S3 — CID 162664328

IUPACN-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1ccc2c(c1)N(S(C)(=O)=O)CCC2)S(=O)(=O)CCC
InChIInChI=1S/C16H26N2O6S3/c1-4-11-26(21,22)18(27(23,24)12-5-2)15-9-8-14-7-6-10-17(16(14)13-15)25(3,19)20/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyDPNPDANNXCXTCA-UHFFFAOYSA-N
MW438.59 g/mol
LogP1.68
Rot. Bonds8

About N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide

N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide (PubChem CID 162664328) has the molecular formula C16H26N2O6S3 and a molecular weight of 438.59 g/mol. Its IUPAC name is N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide
PubChem CID162664328
Molecular FormulaC16H26N2O6S3
Molecular Weight438.59 g/mol
Exact Mass438.10
IUPAC NameN-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1ccc2c(c1)N(S(C)(=O)=O)CCC2)S(=O)(=O)CCC
InChIInChI=1S/C16H26N2O6S3/c1-4-11-26(21,22)18(27(23,24)12-5-2)15-9-8-14-7-6-10-17(16(14)13-15)25(3,19)20/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyDPNPDANNXCXTCA-UHFFFAOYSA-N
XLogP1.68
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide?
The IUPAC name of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide (CID 162664328) is N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide?
The canonical SMILES for N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide is CCCS(=O)(=O)N(c1ccc2c(c1)N(S(C)(=O)=O)CCC2)S(=O)(=O)CCC.
What is the InChIKey of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide?
The InChIKey is DPNPDANNXCXTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6S3/c1-4-11-26(21,22)18(27(23,24)12-5-2)15-9-8-14-7-6-10-17(16(14)13-15)25(3,19)20/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide?
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide has a molecular weight of 438.59 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-propylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 162664328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).