3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C21H25N5O3S — CID 27864416

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C21H25N5O3S/c1-15-4-5-16(2)20(12-15)30(28,29)24-11-10-21(27)25-17(3)18-6-8-19(9-7-18)26-14-22-13-23-26/h4-9,12-14,17,24H,10-11H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyLZJFLHJCCNRGMR-QGZVFWFLSA-N
MW427.53 g/mol
LogP2.43
Rot. Bonds8

About 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 27864416) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID27864416
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C21H25N5O3S/c1-15-4-5-16(2)20(12-15)30(28,29)24-11-10-21(27)25-17(3)18-6-8-19(9-7-18)26-14-22-13-23-26/h4-9,12-14,17,24H,10-11H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyLZJFLHJCCNRGMR-QGZVFWFLSA-N
XLogP2.43
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 27864417
2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7993181
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]propanamide
CID 55893631
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134041283
3-(3,5-dimethoxyphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 51232193
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 135956284
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 55686659
4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814747
3-thiophen-2-yl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 17398792

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 27864416) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is LZJFLHJCCNRGMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-4-5-16(2)20(12-15)30(28,29)24-11-10-21(27)25-17(3)18-6-8-19(9-7-18)26-14-22-13-23-26/h4-9,12-14,17,24H,10-11H2,1-3H3,(H,25,27)/t17-/m1/s1.
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 427.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 27864416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).