N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide

C58H61N11O8S2 — CID 158944671

IUPACN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2CO)c1
InChIInChI=1S/C31H33N5O4S.C27H28N6O4S/c1-21-30(40-20-23-9-7-8-22(14-23)15-32)27(19-37)25(17-33-21)18-35-29-13-12-24(16-34-29)26-10-5-6-11-28(26)41(38,39)36-31(2,3)4;1-17-26(37-16-18-5-4-6-19(11-18)27(28)29)23(15-34)21(13-31-17)14-33-25-10-9-20(12-32-25)22-7-2-3-8-24(22)38(30,35)36/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35);2-13,34H,14-16H2,1H3,(H3,28,29)(H,32,33)(H2,30,35,36)
InChIKeyJKRDELFTTGHDIF-UHFFFAOYSA-N
MW1104.33 g/mol
LogP8.15
Rot. Bonds20

About N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide

N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 158944671) has the molecular formula C58H61N11O8S2 and a molecular weight of 1104.33 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID158944671
Molecular FormulaC58H61N11O8S2
Molecular Weight1104.33 g/mol
Exact Mass1103.41
IUPAC NameN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2CO)c1
InChIInChI=1S/C31H33N5O4S.C27H28N6O4S/c1-21-30(40-20-23-9-7-8-22(14-23)15-32)27(19-37)25(17-33-21)18-35-29-13-12-24(16-34-29)26-10-5-6-11-28(26)41(38,39)36-31(2,3)4;1-17-26(37-16-18-5-4-6-19(11-18)27(28)29)23(15-34)21(13-31-17)14-33-25-10-9-20(12-32-25)22-7-2-3-8-24(22)38(30,35)36/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35);2-13,34H,14-16H2,1H3,(H3,28,29)(H,32,33)(H2,30,35,36)
InChIKeyJKRDELFTTGHDIF-UHFFFAOYSA-N
XLogP8.15
TPSA314.53 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.33
LogP ≤ 58.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 158944671) is N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide is Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2CO)c1.
What is the InChIKey of N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is JKRDELFTTGHDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S.C27H28N6O4S/c1-21-30(40-20-23-9-7-8-22(14-23)15-32)27(19-37)25(17-33-21)18-35-29-13-12-24(16-34-29)26-10-5-6-11-28(26)41(38,39)36-31(2,3)4;1-17-26(37-16-18-5-4-6-19(11-18)27(28)29)23(15-34)21(13-31-17)14-33-25-10-9-20(12-32-25)22-7-2-3-8-24(22)38(30,35)36/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35);2-13,34H,14-16H2,1H3,(H3,28,29)(H,32,33)(H2,30,35,36).
What are the key properties of N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 1104.33 g/mol, XLogP of 8.15, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 158944671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).