N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide

C14H22N2O6S3 — CID 162665801

IUPACN-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide
SMILESCCS(=O)(=O)N(c1ccc2c(c1)N(S(C)(=O)=O)CCC2)S(=O)(=O)CC
InChIInChI=1S/C14H22N2O6S3/c1-4-24(19,20)16(25(21,22)5-2)13-9-8-12-7-6-10-15(14(12)11-13)23(3,17)18/h8-9,11H,4-7,10H2,1-3H3
InChIKeyPQKCWGNWKBHQPS-UHFFFAOYSA-N
MW410.54 g/mol
LogP0.90
Rot. Bonds6

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

N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide (PubChem CID 162665801) has the molecular formula C14H22N2O6S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide
PubChem CID162665801
Molecular FormulaC14H22N2O6S3
Molecular Weight410.54 g/mol
Exact Mass410.06
IUPAC NameN-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide
SMILESCCS(=O)(=O)N(c1ccc2c(c1)N(S(C)(=O)=O)CCC2)S(=O)(=O)CC
InChIInChI=1S/C14H22N2O6S3/c1-4-24(19,20)16(25(21,22)5-2)13-9-8-12-7-6-10-15(14(12)11-13)23(3,17)18/h8-9,11H,4-7,10H2,1-3H3
InChIKeyPQKCWGNWKBHQPS-UHFFFAOYSA-N
XLogP0.90
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide?
The IUPAC name of N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide (CID 162665801) is N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide.
What is the SMILES notation for N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide?
The canonical SMILES for N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide is CCS(=O)(=O)N(c1ccc2c(c1)N(S(C)(=O)=O)CCC2)S(=O)(=O)CC.
What is the InChIKey of N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide?
The InChIKey is PQKCWGNWKBHQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S3/c1-4-24(19,20)16(25(21,22)5-2)13-9-8-12-7-6-10-15(14(12)11-13)23(3,17)18/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide?
N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)ethanesulfonamide is sourced from PubChem (CID 162665801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).