N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide

C21H23NO4S2 — CID 121134278

IUPACN-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCc2ccc(C(O)c3ccccc3)s2)cc1
InChIInChI=1S/C21H23NO4S2/c1-2-14-26-17-8-11-19(12-9-17)28(24,25)22-15-18-10-13-20(27-18)21(23)16-6-4-3-5-7-16/h3-13,21-23H,2,14-15H2,1H3
InChIKeyVSPIVZWWOICTQM-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.10
Rot. Bonds9

About N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide

N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide (PubChem CID 121134278) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide
PubChem CID121134278
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC NameN-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCc2ccc(C(O)c3ccccc3)s2)cc1
InChIInChI=1S/C21H23NO4S2/c1-2-14-26-17-8-11-19(12-9-17)28(24,25)22-15-18-10-13-20(27-18)21(23)16-6-4-3-5-7-16/h3-13,21-23H,2,14-15H2,1H3
InChIKeyVSPIVZWWOICTQM-UHFFFAOYSA-N
XLogP4.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 73167915
4-chloro-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 73167916
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]ethanesulfonamide
CID 121134216
3,4-difluoro-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 72717773
3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 73167918
4-tert-butyl-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 90583643
4-ethoxy-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3,5-dimethylbenzenesulfonamide
CID 99882730
N-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 121133566
N-(2-hydroxy-2-naphthalen-1-ylethyl)-4-propoxybenzenesulfonamide
CID 90497393
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-phenylbutanamide
CID 121134118
2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid
CID 104936715
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-propoxybenzenesulfonamide
CID 90535535

Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide?
The IUPAC name of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide (CID 121134278) is N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide?
The canonical SMILES for N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCc2ccc(C(O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide?
The InChIKey is VSPIVZWWOICTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-2-14-26-17-8-11-19(12-9-17)28(24,25)22-15-18-10-13-20(27-18)21(23)16-6-4-3-5-7-16/h3-13,21-23H,2,14-15H2,1H3.
What are the key properties of N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide?
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 121134278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).