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

C60H63N9O8S2 — CID 143220308

IUPACN-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c(CO)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1
InChIInChI=1S/C32H34N4O4S.C28H29N5O4S/c1-22-31(40-21-24-9-7-8-23(16-24)17-33)29(20-37)26(18-34-22)19-35-27-14-12-25(13-15-27)28-10-5-6-11-30(28)41(38,39)36-32(2,3)4;1-18-27(37-17-19-5-4-6-21(13-19)28(29)30)25(16-34)22(14-32-18)15-33-23-11-9-20(10-12-23)24-7-2-3-8-26(24)38(31,35)36/h5-16,18,35-37H,19-21H2,1-4H3;2-14,33-34H,15-17H2,1H3,(H3,29,30)(H2,31,35,36)
InChIKeyTWHVVFIABIKCIU-UHFFFAOYSA-N
MW1102.35 g/mol
LogP9.36
Rot. Bonds20

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

N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 143220308) has the molecular formula C60H63N9O8S2 and a molecular weight of 1102.35 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID143220308
Molecular FormulaC60H63N9O8S2
Molecular Weight1102.35 g/mol
Exact Mass1101.42
IUPAC NameN-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c(CO)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1
InChIInChI=1S/C32H34N4O4S.C28H29N5O4S/c1-22-31(40-21-24-9-7-8-23(16-24)17-33)29(20-37)26(18-34-22)19-35-27-14-12-25(13-15-27)28-10-5-6-11-30(28)41(38,39)36-32(2,3)4;1-18-27(37-17-19-5-4-6-21(13-19)28(29)30)25(16-34)22(14-32-18)15-33-23-11-9-20(10-12-23)24-7-2-3-8-26(24)38(31,35)36/h5-16,18,35-37H,19-21H2,1-4H3;2-14,33-34H,15-17H2,1H3,(H3,29,30)(H2,31,35,36)
InChIKeyTWHVVFIABIKCIU-UHFFFAOYSA-N
XLogP9.36
TPSA288.75 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.35
LogP ≤ 59.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 143220308) is N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide is Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c(CO)c1OCc1cccc(C#N)c1.[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1.
What is the InChIKey of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is TWHVVFIABIKCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S.C28H29N5O4S/c1-22-31(40-21-24-9-7-8-23(16-24)17-33)29(20-37)26(18-34-22)19-35-27-14-12-25(13-15-27)28-10-5-6-11-30(28)41(38,39)36-32(2,3)4;1-18-27(37-17-19-5-4-6-21(13-19)28(29)30)25(16-34)22(14-32-18)15-33-23-11-9-20(10-12-23)24-7-2-3-8-26(24)38(31,35)36/h5-16,18,35-37H,19-21H2,1-4H3;2-14,33-34H,15-17H2,1H3,(H3,29,30)(H2,31,35,36).
What are the key properties of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?
N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 1102.35 g/mol, XLogP of 9.36, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;3-[[4-(hydroxymethyl)-2-methyl-5-[[4-(2-sulfamoylphenyl)anilino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 143220308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).