3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide

C23H27N3O3S2 — CID 121177686

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2-c2ccsc2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-23(2,3)19-6-8-20(9-7-19)31(28,29)26-13-10-21(27)25-15-17-5-4-12-24-22(17)18-11-14-30-16-18/h4-9,11-12,14,16,26H,10,13,15H2,1-3H3,(H,25,27)
InChIKeyKLCSSZZQWCXEKC-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.09
Rot. Bonds8

About 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide

3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide (PubChem CID 121177686) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide
PubChem CID121177686
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2-c2ccsc2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-23(2,3)19-6-8-20(9-7-19)31(28,29)26-13-10-21(27)25-15-17-5-4-12-24-22(17)18-11-14-30-16-18/h4-9,11-12,14,16,26H,10,13,15H2,1-3H3,(H,25,27)
InChIKeyKLCSSZZQWCXEKC-UHFFFAOYSA-N
XLogP4.09
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 24536886
3-[(3-methylphenyl)sulfonylamino]-N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]propanamide
CID 122276744
3-(3-methylthiophen-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide
CID 121177697
N-[(2-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide
CID 121177877
4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide
CID 90597107
4-(dimethylamino)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]benzamide
CID 121177628
2-(4-propan-2-ylphenoxy)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]acetamide
CID 121177656
3-methyl-2-oxo-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
CID 121177946
N-[(2-thiophen-3-yl-3-pyridinyl)methyl]quinoxaline-2-carboxamide
CID 121177637
5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2-oxazole-3-carboxamide
CID 91630166
4-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
CID 91630266
3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-ethylanilino)-2-oxoethyl]propanamide
CID 24543914

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide (CID 121177686) is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2-c2ccsc2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide?
The InChIKey is KLCSSZZQWCXEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-23(2,3)19-6-8-20(9-7-19)31(28,29)26-13-10-21(27)25-15-17-5-4-12-24-22(17)18-11-14-30-16-18/h4-9,11-12,14,16,26H,10,13,15H2,1-3H3,(H,25,27).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide?
3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide has a molecular weight of 457.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 121177686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).