3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide

C21H21F3N4O3S — CID 60576094

IUPAC3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H21F3N4O3S/c1-14-3-8-18(13-15(14)2)32(30,31)26-12-10-20(29)27-16-4-6-17(7-5-16)28-19(9-11-25-28)21(22,23)24/h3-9,11,13,26H,10,12H2,1-2H3,(H,27,29)
InChIKeyWVLBLXYVKSTQRO-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.82
Rot. Bonds7

About 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide

3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide (PubChem CID 60576094) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
PubChem CID60576094
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H21F3N4O3S/c1-14-3-8-18(13-15(14)2)32(30,31)26-12-10-20(29)27-16-4-6-17(7-5-16)28-19(9-11-25-28)21(22,23)24/h3-9,11,13,26H,10,12H2,1-2H3,(H,27,29)
InChIKeyWVLBLXYVKSTQRO-UHFFFAOYSA-N
XLogP3.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 3300002
N-(3,4-dichlorophenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 2402359
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 9412008
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(3-iodo-4-methylphenyl)propanamide
CID 26890848
3-(prop-2-ynylsulfamoyl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 60576219
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 46424583
N-[4-[[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]methyl]phenyl]butanamide
CID 55848949
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 26715751
4-methyl-4-[[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoylamino]pentanoic acid
CID 122077598
N-[3-chloro-4-(dimethylamino)phenyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55822561
2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171670
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide (CID 60576094) is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The InChIKey is WVLBLXYVKSTQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-14-3-8-18(13-15(14)2)32(30,31)26-12-10-20(29)27-16-4-6-17(7-5-16)28-19(9-11-25-28)21(22,23)24/h3-9,11,13,26H,10,12H2,1-2H3,(H,27,29).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide has a molecular weight of 466.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 60576094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).