3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide

C21H27NO5S — CID 40643266

IUPAC3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H27NO5S/c1-3-4-11-26-19-7-5-6-17(13-19)21(23)22(14-20-9-8-16(2)27-20)18-10-12-28(24,25)15-18/h5-9,13,18H,3-4,10-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyHKJKSVJLBFZCAW-GOSISDBHSA-N
MW405.52 g/mol
LogP3.60
Rot. Bonds8

About 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide

3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 40643266) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
PubChem CID40643266
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H27NO5S/c1-3-4-11-26-19-7-5-6-17(13-19)21(23)22(14-20-9-8-16(2)27-20)18-10-12-28(24,25)15-18/h5-9,13,18H,3-4,10-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyHKJKSVJLBFZCAW-GOSISDBHSA-N
XLogP3.60
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.60
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-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 40775794
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 18880218
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
CID 18818145
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The IUPAC name of 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 40643266) is 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The canonical SMILES for 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide is CCCCOc1cccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The InChIKey is HKJKSVJLBFZCAW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-3-4-11-26-19-7-5-6-17(13-19)21(23)22(14-20-9-8-16(2)27-20)18-10-12-28(24,25)15-18/h5-9,13,18H,3-4,10-12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 405.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 40643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).