N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C16H18N4O5S — CID 90622479

IUPACN-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=c1[nH]c2cc(S(=O)(=O)Nc3cnn(CC4CCOCC4)c3)ccc2o1
InChIInChI=1S/C16H18N4O5S/c21-16-18-14-7-13(1-2-15(14)25-16)26(22,23)19-12-8-17-20(10-12)9-11-3-5-24-6-4-11/h1-2,7-8,10-11,19H,3-6,9H2,(H,18,21)
InChIKeyCGUKMMFAGZQPAX-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.54
Rot. Bonds5

About N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 90622479) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID90622479
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC NameN-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=c1[nH]c2cc(S(=O)(=O)Nc3cnn(CC4CCOCC4)c3)ccc2o1
InChIInChI=1S/C16H18N4O5S/c21-16-18-14-7-13(1-2-15(14)25-16)26(22,23)19-12-8-17-20(10-12)9-11-3-5-24-6-4-11/h1-2,7-8,10-11,19H,3-6,9H2,(H,18,21)
InChIKeyCGUKMMFAGZQPAX-UHFFFAOYSA-N
XLogP1.54
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622401
4-ethoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622466
3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622433
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90622431
5-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
CID 90622425
2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622410
5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
CID 90622453
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 126778091
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122326193
N-(2,6-difluorophenyl)-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760759
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 129356517

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 90622479) is N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is O=c1[nH]c2cc(S(=O)(=O)Nc3cnn(CC4CCOCC4)c3)ccc2o1.
What is the InChIKey of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is CGUKMMFAGZQPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c21-16-18-14-7-13(1-2-15(14)25-16)26(22,23)19-12-8-17-20(10-12)9-11-3-5-24-6-4-11/h1-2,7-8,10-11,19H,3-6,9H2,(H,18,21).
What are the key properties of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 378.41 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 90622479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).