N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide

C25H30N4O4S — CID 68892905

IUPACN-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(Nc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C25H30N4O4S/c1-16-23-19(15-32-25(5,6)33-23)20(14-26-16)28-22-12-11-17(13-27-22)18-9-7-8-10-21(18)34(30,31)29-24(2,3)4/h7-14,29H,15H2,1-6H3,(H,27,28)
InChIKeyWNEHDEGSKCIODY-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.92
Rot. Bonds5

About N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide

N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide (PubChem CID 68892905) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide
PubChem CID68892905
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(Nc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C25H30N4O4S/c1-16-23-19(15-32-25(5,6)33-23)20(14-26-16)28-22-12-11-17(13-27-22)18-9-7-8-10-21(18)34(30,31)29-24(2,3)4/h7-14,29H,15H2,1-6H3,(H,27,28)
InChIKeyWNEHDEGSKCIODY-UHFFFAOYSA-N
XLogP4.92
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide (CID 68892905) is N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide is Cc1ncc(Nc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2.
What is the InChIKey of N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is WNEHDEGSKCIODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-16-23-19(15-32-25(5,6)33-23)20(14-26-16)28-22-12-11-17(13-27-22)18-9-7-8-10-21(18)34(30,31)29-24(2,3)4/h7-14,29H,15H2,1-6H3,(H,27,28).
What are the key properties of N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide?
N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide has a molecular weight of 482.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)amino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 68892905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).