N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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

C49H60N8O8S2 — CID 159294148

IUPACN-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C26H32N4O4S.C23H28N4O4S/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;1-15-22(29)19(14-28)17(12-24-15)13-26-21-10-9-16(11-25-21)18-7-5-6-8-20(18)32(30,31)27-23(2,3)4/h7-14,30H,15-16H2,1-6H3,(H,28,29);5-12,27-29H,13-14H2,1-4H3,(H,25,26)
InChIKeyLAMRDQMROVNHMP-UHFFFAOYSA-N
MW953.20 g/mol
LogP8.12
Rot. Bonds13

About N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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

N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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 159294148) has the molecular formula C49H60N8O8S2 and a molecular weight of 953.20 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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 CID159294148
Molecular FormulaC49H60N8O8S2
Molecular Weight953.20 g/mol
Exact Mass952.40
IUPAC NameN-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C26H32N4O4S.C23H28N4O4S/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;1-15-22(29)19(14-28)17(12-24-15)13-26-21-10-9-16(11-25-21)18-7-5-6-8-20(18)32(30,31)27-23(2,3)4/h7-14,30H,15-16H2,1-6H3,(H,28,29);5-12,27-29H,13-14H2,1-4H3,(H,25,26)
InChIKeyLAMRDQMROVNHMP-UHFFFAOYSA-N
XLogP8.12
TPSA226.88 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500953.20
LogP ≤ 58.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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?
The IUPAC name of N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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 (CID 159294148) is N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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.
What is the SMILES notation for N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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?
The canonical SMILES for N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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 is Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c2c1OC(C)(C)OC2.
What is the InChIKey of N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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?
The InChIKey is LAMRDQMROVNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S.C23H28N4O4S/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;1-15-22(29)19(14-28)17(12-24-15)13-26-21-10-9-16(11-25-21)18-7-5-6-8-20(18)32(30,31)27-23(2,3)4/h7-14,30H,15-16H2,1-6H3,(H,28,29);5-12,27-29H,13-14H2,1-4H3,(H,25,26).
What are the key properties of N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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?
N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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 953.20 g/mol, XLogP of 8.12, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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 is sourced from PubChem (CID 159294148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).