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

C24H31NO4S — CID 3723490

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
SMILESCCc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO4S/c1-4-19-5-7-20(8-6-19)15-25(22-13-14-30(27,28)17-22)24(26)21-9-11-23(12-10-21)29-16-18(2)3/h5-12,18,22H,4,13-17H2,1-3H3
InChIKeyJSMUASGPSSCZJD-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.11
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide (PubChem CID 3723490) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
PubChem CID3723490
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
SMILESCCc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO4S/c1-4-19-5-7-20(8-6-19)15-25(22-13-14-30(27,28)17-22)24(26)21-9-11-23(12-10-21)29-16-18(2)3/h5-12,18,22H,4,13-17H2,1-3H3
InChIKeyJSMUASGPSSCZJD-UHFFFAOYSA-N
XLogP4.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 3608153
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 40643612
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 7123427
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(2-methylpropoxy)benzamide
CID 3704461
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 41065009
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]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide (CID 3723490) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide is CCc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is JSMUASGPSSCZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-4-19-5-7-20(8-6-19)15-25(22-13-14-30(27,28)17-22)24(26)21-9-11-23(12-10-21)29-16-18(2)3/h5-12,18,22H,4,13-17H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 429.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 3723490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).