N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide

C24H20ClN3O5S2 — CID 118463138

IUPACN-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C24H20ClN3O5S2/c25-22-11-6-18(15-21(22)24-12-5-17-3-1-2-4-23(17)26-24)27-35(31,32)20-9-7-19(8-10-20)28-16-33-13-14-34(28,29)30/h1-12,15,27H,13-14,16H2
InChIKeyKZIHIKYLALDGJX-UHFFFAOYSA-N
MW530.03 g/mol
LogP4.48
Rot. Bonds5

About N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide

N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide (PubChem CID 118463138) has the molecular formula C24H20ClN3O5S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
PubChem CID118463138
Molecular FormulaC24H20ClN3O5S2
Molecular Weight530.03 g/mol
Exact Mass529.05
IUPAC NameN-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C24H20ClN3O5S2/c25-22-11-6-18(15-21(22)24-12-5-17-3-1-2-4-23(17)26-24)27-35(31,32)20-9-7-19(8-10-20)28-16-33-13-14-34(28,29)30/h1-12,15,27H,13-14,16H2
InChIKeyKZIHIKYLALDGJX-UHFFFAOYSA-N
XLogP4.48
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide?
The IUPAC name of N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide (CID 118463138) is N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1.
What is the InChIKey of N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide?
The InChIKey is KZIHIKYLALDGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2/c25-22-11-6-18(15-21(22)24-12-5-17-3-1-2-4-23(17)26-24)27-35(31,32)20-9-7-19(8-10-20)28-16-33-13-14-34(28,29)30/h1-12,15,27H,13-14,16H2.
What are the key properties of N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide?
N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide has a molecular weight of 530.03 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide is sourced from PubChem (CID 118463138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).