2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide

C20H22N4O3S — CID 56836596

IUPAC2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)C(N)=O)c2)cn1
InChIInChI=1S/C20H22N4O3S/c1-24-14-18(13-22-24)28(26,27)23-12-16-8-5-9-17(10-16)19(20(21)25)11-15-6-3-2-4-7-15/h2-10,13-14,19,23H,11-12H2,1H3,(H2,21,25)
InChIKeyHJBAFMRHRSTANB-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.71
Rot. Bonds8

About 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide

2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide (PubChem CID 56836596) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
PubChem CID56836596
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)C(N)=O)c2)cn1
InChIInChI=1S/C20H22N4O3S/c1-24-14-18(13-22-24)28(26,27)23-12-16-8-5-9-17(10-16)19(20(21)25)11-15-6-3-2-4-7-15/h2-10,13-14,19,23H,11-12H2,1H3,(H2,21,25)
InChIKeyHJBAFMRHRSTANB-UHFFFAOYSA-N
XLogP1.71
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-pyrrolidin-3-yl)benzylamide
CID 56836106
1-Methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-1-methyl-pyrrolidin-3-yl)-benzylamide
CID 56836167
N-[[3-(1-amino-3-phenylpropan-2-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836670
1-methyl-N-[[3-(1-morpholin-4-yl-3-phenylpropan-2-yl)phenyl]methyl]pyrazole-4-sulfonamide
CID 56836673
N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836751
N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836904
N-[[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836105
2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine
CID 56847392
US11530200, Example 11
CID 155464272
US11530200, Example 24
CID 156064844
N'-cyclohexylsulfonyl-2-fluoro-3-methyl-5-(1-methylpyrazol-4-yl)benzohydrazide
CID 168474269
4-[(1-Benzylpyrazol-4-yl)methyl-methylsulfamoyl]benzamide
CID 27304169

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
The IUPAC name of 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide (CID 56836596) is 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
The canonical SMILES for 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide is Cn1cc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)C(N)=O)c2)cn1.
What is the InChIKey of 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
The InChIKey is HJBAFMRHRSTANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-24-14-18(13-22-24)28(26,27)23-12-16-8-5-9-17(10-16)19(20(21)25)11-15-6-3-2-4-7-15/h2-10,13-14,19,23H,11-12H2,1H3,(H2,21,25).
What are the key properties of 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide?
2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide has a molecular weight of 398.49 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 56836596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).