3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide

C23H29N5O3S — CID 55867467

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C23H29N5O3S/c1-23(2,3)20-7-9-21(10-8-20)32(30,31)27-12-11-22(29)25-14-18-5-4-6-19(13-18)15-28-17-24-16-26-28/h4-10,13,16-17,27H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyCTRIBPTXRUEVML-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.61
Rot. Bonds9

About 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide

3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 55867467) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID55867467
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C23H29N5O3S/c1-23(2,3)20-7-9-21(10-8-20)32(30,31)27-12-11-22(29)25-14-18-5-4-6-19(13-18)15-28-17-24-16-26-28/h4-10,13,16-17,27H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyCTRIBPTXRUEVML-UHFFFAOYSA-N
XLogP2.61
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 55638477
3-[(3,4-difluorophenyl)sulfonylamino]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55638591
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55914407
3-[(4-tert-butylphenyl)sulfonylamino]-N-(3-phenylpropyl)propanamide
CID 35806909
8-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-5-sulfonamide
CID 55913382
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 24536886
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867336
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55853726
4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55636112
3-(pyridin-3-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31963033
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide (CID 55867467) is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2cccc(Cn3cncn3)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is CTRIBPTXRUEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-23(2,3)20-7-9-21(10-8-20)32(30,31)27-12-11-22(29)25-14-18-5-4-6-19(13-18)15-28-17-24-16-26-28/h4-10,13,16-17,27H,11-12,14-15H2,1-3H3,(H,25,29).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 455.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 55867467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).