5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C24H21ClN2O5S2 — CID 1165783

IUPAC5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C24H21ClN2O5S2/c1-15-4-5-18(25)11-23(15)34(29,30)27(14-19-3-2-8-33-19)13-17-9-16-10-21-22(32-7-6-31-21)12-20(16)26-24(17)28/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,28)
InChIKeyDRQHGOOCJFJBBQ-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.71
Rot. Bonds6

About 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 1165783) has the molecular formula C24H21ClN2O5S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID1165783
Molecular FormulaC24H21ClN2O5S2
Molecular Weight517.03 g/mol
Exact Mass516.06
IUPAC Name5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C24H21ClN2O5S2/c1-15-4-5-18(25)11-23(15)34(29,30)27(14-19-3-2-8-33-19)13-17-9-16-10-21-22(32-7-6-31-21)12-20(16)26-24(17)28/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,28)
InChIKeyDRQHGOOCJFJBBQ-UHFFFAOYSA-N
XLogP4.71
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 1165783) is 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is DRQHGOOCJFJBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5S2/c1-15-4-5-18(25)11-23(15)34(29,30)27(14-19-3-2-8-33-19)13-17-9-16-10-21-22(32-7-6-31-21)12-20(16)26-24(17)28/h2-5,8-12H,6-7,13-14H2,1H3,(H,26,28).
What are the key properties of 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 517.03 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 1165783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).