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

C21H27NO4S2 — CID 40643149

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
SMILESCc1ccsc1CN(C(=O)c1ccc(OCC(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H27NO4S2/c1-15(2)13-26-19-6-4-17(5-7-19)21(23)22(12-20-16(3)8-10-27-20)18-9-11-28(24,25)14-18/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m0/s1
InChIKeyWGAMLYVPFHOBLQ-SFHVURJKSA-N
MW421.58 g/mol
LogP3.92
Rot. Bonds7

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

N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide (PubChem CID 40643149) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
PubChem CID40643149
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
SMILESCc1ccsc1CN(C(=O)c1ccc(OCC(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H27NO4S2/c1-15(2)13-26-19-6-4-17(5-7-19)21(23)22(12-20-16(3)8-10-27-20)18-9-11-28(24,25)14-18/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m0/s1
InChIKeyWGAMLYVPFHOBLQ-SFHVURJKSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643142
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-(thiophen-2-ylmethyl)benzamide
CID 7123427
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
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-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 40643612
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 41065009
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(2-methylpropoxy)benzamide
CID 3704461
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 41067864
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 7379212
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 27314640
2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 40775848

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide (CID 40643149) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide is Cc1ccsc1CN(C(=O)c1ccc(OCC(C)C)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The InChIKey is WGAMLYVPFHOBLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-15(2)13-26-19-6-4-17(5-7-19)21(23)22(12-20-16(3)8-10-27-20)18-9-11-28(24,25)14-18/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide has a molecular weight of 421.58 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 40643149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).