N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C21H22N4O7S — CID 155411223

IUPACN-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(CO)cn3)cc(OC)c12
InChIInChI=1S/C21H22N4O7S/c1-29-15-5-4-6-16(30-2)20(15)33(27,28)24-21-19-17(31-3)7-13(8-18(19)32-23-21)10-25-11-14(12-26)9-22-25/h4-9,11,26H,10,12H2,1-3H3,(H,23,24)
InChIKeyNJWVYZHIAPZWNL-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.39
Rot. Bonds9

About N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155411223) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID155411223
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC NameN-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(CO)cn3)cc(OC)c12
InChIInChI=1S/C21H22N4O7S/c1-29-15-5-4-6-16(30-2)20(15)33(27,28)24-21-19-17(31-3)7-13(8-18(19)32-23-21)10-25-11-14(12-26)9-22-25/h4-9,11,26H,10,12H2,1-3H3,(H,23,24)
InChIKeyNJWVYZHIAPZWNL-UHFFFAOYSA-N
XLogP2.39
TPSA137.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 155411223) is N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(CO)cn3)cc(OC)c12.
What is the InChIKey of N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is NJWVYZHIAPZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7S/c1-29-15-5-4-6-16(30-2)20(15)33(27,28)24-21-19-17(31-3)7-13(8-18(19)32-23-21)10-25-11-14(12-26)9-22-25/h4-9,11,26H,10,12H2,1-3H3,(H,23,24).
What are the key properties of N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 474.50 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155411223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).