N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C17H17N7O4S — CID 122328481

IUPACN-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccn(-c2cc(NCCNS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)ncn2)n1
InChIInChI=1S/C17H17N7O4S/c1-11-4-7-24(23-11)16-9-15(19-10-20-16)18-5-6-21-29(26,27)12-2-3-14-13(8-12)22-17(25)28-14/h2-4,7-10,21H,5-6H2,1H3,(H,22,25)(H,18,19,20)
InChIKeyLSSOLSNNNKYWFD-UHFFFAOYSA-N
MW415.44 g/mol
LogP0.80
Rot. Bonds7

About N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122328481) has the molecular formula C17H17N7O4S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122328481
Molecular FormulaC17H17N7O4S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC NameN-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccn(-c2cc(NCCNS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)ncn2)n1
InChIInChI=1S/C17H17N7O4S/c1-11-4-7-24(23-11)16-9-15(19-10-20-16)18-5-6-21-29(26,27)12-2-3-14-13(8-12)22-17(25)28-14/h2-4,7-10,21H,5-6H2,1H3,(H,22,25)(H,18,19,20)
InChIKeyLSSOLSNNNKYWFD-UHFFFAOYSA-N
XLogP0.80
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328513
4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328472
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122294021
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122293232
2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328514
3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122327357
N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122327016
5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328448
N-butyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760630
1-(3-methylphenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328463
N-[2-(dimethylamino)ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760642
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122289795

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122328481) is N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1ccn(-c2cc(NCCNS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)ncn2)n1.
What is the InChIKey of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is LSSOLSNNNKYWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4S/c1-11-4-7-24(23-11)16-9-15(19-10-20-16)18-5-6-21-29(26,27)12-2-3-14-13(8-12)22-17(25)28-14/h2-4,7-10,21H,5-6H2,1H3,(H,22,25)(H,18,19,20).
What are the key properties of N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 415.44 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122328481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).