N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide

C22H24N4O4S — CID 130431489

IUPACN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CNS(=O)(=O)c3ccc4c(c3)CCO4)cc2)n(C)n1
InChIInChI=1S/C22H24N4O4S/c1-15-11-20(26(2)25-15)22(27)23-13-16-3-5-17(6-4-16)14-24-31(28,29)19-7-8-21-18(12-19)9-10-30-21/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H,23,27)
InChIKeyONRILUBYKKOXAP-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.07
Rot. Bonds7

About N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide

N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 130431489) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID130431489
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CNS(=O)(=O)c3ccc4c(c3)CCO4)cc2)n(C)n1
InChIInChI=1S/C22H24N4O4S/c1-15-11-20(26(2)25-15)22(27)23-13-16-3-5-17(6-4-16)14-24-31(28,29)19-7-8-21-18(12-19)9-10-30-21/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H,23,27)
InChIKeyONRILUBYKKOXAP-UHFFFAOYSA-N
XLogP2.07
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide (CID 130431489) is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CNS(=O)(=O)c3ccc4c(c3)CCO4)cc2)n(C)n1.
What is the InChIKey of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is ONRILUBYKKOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-11-20(26(2)25-15)22(27)23-13-16-3-5-17(6-4-16)14-24-31(28,29)19-7-8-21-18(12-19)9-10-30-21/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 130431489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).