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

C42H48N8O8S2 — CID 159118124

IUPACN-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c(CO)c1O
InChIInChI=1S/C23H28N4O4S.C19H20N4O4S/c1-15-22(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;1-12-19(25)16(11-24)14(9-21-12)10-23-18-7-6-13(8-22-18)15-4-2-3-5-17(15)28(20,26)27/h5-12,27-29H,13-14H2,1-4H3,(H,25,26);2-9,24-25H,10-11H2,1H3,(H,22,23)(H2,20,26,27)
InChIKeyKFINGFUUJVZCSG-UHFFFAOYSA-N
MW857.03 g/mol
LogP5.25
Rot. Bonds13

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

N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (PubChem CID 159118124) has the molecular formula C42H48N8O8S2 and a molecular weight of 857.03 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
PubChem CID159118124
Molecular FormulaC42H48N8O8S2
Molecular Weight857.03 g/mol
Exact Mass856.30
IUPAC NameN-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c(CO)c1O
InChIInChI=1S/C23H28N4O4S.C19H20N4O4S/c1-15-22(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;1-12-19(25)16(11-24)14(9-21-12)10-23-18-7-6-13(8-22-18)15-4-2-3-5-17(15)28(20,26)27/h5-12,27-29H,13-14H2,1-4H3,(H,25,26);2-9,24-25H,10-11H2,1H3,(H,22,23)(H2,20,26,27)
InChIKeyKFINGFUUJVZCSG-UHFFFAOYSA-N
XLogP5.25
TPSA262.87 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 55.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (CID 159118124) is N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]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;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c(CO)c1O.
What is the InChIKey of N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is KFINGFUUJVZCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S.C19H20N4O4S/c1-15-22(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;1-12-19(25)16(11-24)14(9-21-12)10-23-18-7-6-13(8-22-18)15-4-2-3-5-17(15)28(20,26)27/h5-12,27-29H,13-14H2,1-4H3,(H,25,26);2-9,24-25H,10-11H2,1H3,(H,22,23)(H2,20,26,27).
What are the key properties of N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide has a molecular weight of 857.03 g/mol, XLogP of 5.25, 13 rotatable bonds, 8 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;2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 159118124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).