N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide

C23H20ClN5O4S2 — CID 90129887

IUPACN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCCNS2(=O)=O)cc1
InChIInChI=1S/C23H20ClN5O4S2/c24-21-9-4-16(15-20(21)23-19-3-1-11-25-22(19)10-13-26-23)28-34(30,31)18-7-5-17(6-8-18)29-14-2-12-27-35(29,32)33/h1,3-11,13,15,27-28H,2,12,14H2
InChIKeyRGWDREOTDHZMRK-UHFFFAOYSA-N
MW530.03 g/mol
LogP3.80
Rot. Bonds5

About N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide

N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide (PubChem CID 90129887) has the molecular formula C23H20ClN5O4S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide
PubChem CID90129887
Molecular FormulaC23H20ClN5O4S2
Molecular Weight530.03 g/mol
Exact Mass529.06
IUPAC NameN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCCNS2(=O)=O)cc1
InChIInChI=1S/C23H20ClN5O4S2/c24-21-9-4-16(15-20(21)23-19-3-1-11-25-22(19)10-13-26-23)28-34(30,31)18-7-5-17(6-8-18)29-14-2-12-27-35(29,32)33/h1,3-11,13,15,27-28H,2,12,14H2
InChIKeyRGWDREOTDHZMRK-UHFFFAOYSA-N
XLogP3.80
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide (CID 90129887) is N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCCNS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
The InChIKey is RGWDREOTDHZMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O4S2/c24-21-9-4-16(15-20(21)23-19-3-1-11-25-22(19)10-13-26-23)28-34(30,31)18-7-5-17(6-8-18)29-14-2-12-27-35(29,32)33/h1,3-11,13,15,27-28H,2,12,14H2.
What are the key properties of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide has a molecular weight of 530.03 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90129887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).