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

C26H32N4O4S — CID 59852527

IUPACN-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C26H32N4O4S/c1-17-24-21(16-33-26(5,6)34-24)19(14-27-17)15-29-23-12-11-18(13-28-23)20-9-7-8-10-22(20)35(31,32)30-25(2,3)4/h7-14,30H,15-16H2,1-6H3,(H,28,29)
InChIKeyTYNCGKLFIFVTIA-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.79
Rot. Bonds6

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

N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzenesulfonamide (PubChem CID 59852527) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 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)methylamino]-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)methylamino]-3-pyridinyl]benzenesulfonamide
PubChem CID59852527
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C26H32N4O4S/c1-17-24-21(16-33-26(5,6)34-24)19(14-27-17)15-29-23-12-11-18(13-28-23)20-9-7-8-10-22(20)35(31,32)30-25(2,3)4/h7-14,30H,15-16H2,1-6H3,(H,28,29)
InChIKeyTYNCGKLFIFVTIA-UHFFFAOYSA-N
XLogP4.79
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.79
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)methylamino]-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)methylamino]-3-pyridinyl]benzenesulfonamide (CID 59852527) is N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-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)methylamino]-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)methylamino]-3-pyridinyl]benzenesulfonamide is Cc1ncc(CNc2ccc(-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)methylamino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is TYNCGKLFIFVTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-17-24-21(16-33-26(5,6)34-24)19(14-27-17)15-29-23-12-11-18(13-28-23)20-9-7-8-10-22(20)35(31,32)30-25(2,3)4/h7-14,30H,15-16H2,1-6H3,(H,28,29).
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)methylamino]-3-pyridinyl]benzenesulfonamide?
N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzenesulfonamide has a molecular weight of 496.63 g/mol, XLogP of 4.79, 6 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)methylamino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 59852527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).