1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide

C16H19N3O3S — CID 51096709

IUPAC1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)NCc3ccn[nH]3)CCC2)cc1
InChIInChI=1S/C16H19N3O3S/c1-12-3-5-14(6-4-12)23(21,22)16(8-2-9-16)15(20)17-11-13-7-10-18-19-13/h3-7,10H,2,8-9,11H2,1H3,(H,17,20)(H,18,19)
InChIKeyMIXJCXGTNCACEY-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.73
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide

1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 51096709) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide
PubChem CID51096709
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)NCc3ccn[nH]3)CCC2)cc1
InChIInChI=1S/C16H19N3O3S/c1-12-3-5-14(6-4-12)23(21,22)16(8-2-9-16)15(20)17-11-13-7-10-18-19-13/h3-7,10H,2,8-9,11H2,1H3,(H,17,20)(H,18,19)
InChIKeyMIXJCXGTNCACEY-UHFFFAOYSA-N
XLogP1.73
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide (CID 51096709) is 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide is Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccn[nH]3)CCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is MIXJCXGTNCACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12-3-5-14(6-4-12)23(21,22)16(8-2-9-16)15(20)17-11-13-7-10-18-19-13/h3-7,10H,2,8-9,11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 51096709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).