N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide

C24H30N2O3S2 — CID 70247523

IUPACN-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide
SMILESCCCCc1ccc(CN(CCCc2nc(-c3ccccc3O)cs2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H30N2O3S2/c1-3-4-8-19-12-14-20(15-13-19)17-26(31(2,28)29)16-7-11-24-25-22(18-30-24)21-9-5-6-10-23(21)27/h5-6,9-10,12-15,18,27H,3-4,7-8,11,16-17H2,1-2H3
InChIKeyUDODTPUDAQLGST-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.25
Rot. Bonds11

About N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide

N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide (PubChem CID 70247523) has the molecular formula C24H30N2O3S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide
PubChem CID70247523
Molecular FormulaC24H30N2O3S2
Molecular Weight458.65 g/mol
Exact Mass458.17
IUPAC NameN-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide
SMILESCCCCc1ccc(CN(CCCc2nc(-c3ccccc3O)cs2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H30N2O3S2/c1-3-4-8-19-12-14-20(15-13-19)17-26(31(2,28)29)16-7-11-24-25-22(18-30-24)21-9-5-6-10-23(21)27/h5-6,9-10,12-15,18,27H,3-4,7-8,11,16-17H2,1-2H3
InChIKeyUDODTPUDAQLGST-UHFFFAOYSA-N
XLogP5.25
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide?
The IUPAC name of N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide (CID 70247523) is N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide is CCCCc1ccc(CN(CCCc2nc(-c3ccccc3O)cs2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide?
The InChIKey is UDODTPUDAQLGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S2/c1-3-4-8-19-12-14-20(15-13-19)17-26(31(2,28)29)16-7-11-24-25-22(18-30-24)21-9-5-6-10-23(21)27/h5-6,9-10,12-15,18,27H,3-4,7-8,11,16-17H2,1-2H3.
What are the key properties of N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide?
N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide has a molecular weight of 458.65 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylphenyl)methyl]-N-[3-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]propyl]methanesulfonamide is sourced from PubChem (CID 70247523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).