3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide

C25H35N3O5S2 — CID 28562799

IUPAC3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H35N3O5S2/c1-25(2,3)27-34(30,31)22-12-7-20(8-13-22)11-16-24(29)26-19-21-9-14-23(15-10-21)35(32,33)28-17-5-4-6-18-28/h7-10,12-15,27H,4-6,11,16-19H2,1-3H3,(H,26,29)
InChIKeyAEYHJYSPQKUJQT-UHFFFAOYSA-N
MW521.71 g/mol
LogP3.19
Rot. Bonds9

About 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide

3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 28562799) has the molecular formula C25H35N3O5S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID28562799
Molecular FormulaC25H35N3O5S2
Molecular Weight521.71 g/mol
Exact Mass521.20
IUPAC Name3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H35N3O5S2/c1-25(2,3)27-34(30,31)22-12-7-20(8-13-22)11-16-24(29)26-19-21-9-14-23(15-10-21)35(32,33)28-17-5-4-6-18-28/h7-10,12-15,27H,4-6,11,16-19H2,1-3H3,(H,26,29)
InChIKeyAEYHJYSPQKUJQT-UHFFFAOYSA-N
XLogP3.19
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
CID 119249808
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
CID 55732074
5-(tert-butylsulfamoyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]furan-2-carboxamide
CID 55650330
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (CID 28562799) is 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide is CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is AEYHJYSPQKUJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S2/c1-25(2,3)27-34(30,31)22-12-7-20(8-13-22)11-16-24(29)26-19-21-9-14-23(15-10-21)35(32,33)28-17-5-4-6-18-28/h7-10,12-15,27H,4-6,11,16-19H2,1-3H3,(H,26,29).
What are the key properties of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 521.71 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 28562799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).