4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide

C21H27NO4S2 — CID 40643142

IUPAC4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H27NO4S2/c1-3-4-11-26-19-7-5-17(6-8-19)21(23)22(14-20-16(2)9-12-27-20)18-10-13-28(24,25)15-18/h5-9,12,18H,3-4,10-11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyTWOLMGTYITXOOY-GOSISDBHSA-N
MW421.58 g/mol
LogP4.06
Rot. Bonds8

About 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide

4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide (PubChem CID 40643142) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
PubChem CID40643142
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H27NO4S2/c1-3-4-11-26-19-7-5-17(6-8-19)21(23)22(14-20-16(2)9-12-27-20)18-10-13-28(24,25)15-18/h5-9,12,18H,3-4,10-11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyTWOLMGTYITXOOY-GOSISDBHSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309374
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643149
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309141
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 41067864
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 41301092
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 7379212
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide (CID 40643142) is 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide is CCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The InChIKey is TWOLMGTYITXOOY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-3-4-11-26-19-7-5-17(6-8-19)21(23)22(14-20-16(2)9-12-27-20)18-10-13-28(24,25)15-18/h5-9,12,18H,3-4,10-11,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide?
4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide has a molecular weight of 421.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 40643142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).