2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide

C24H30ClNO4S — CID 3348141

IUPAC2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H30ClNO4S/c1-17(30-22-11-7-19(8-12-22)24(2,3)4)23(27)26(21-13-14-31(28,29)16-21)15-18-5-9-20(25)10-6-18/h5-12,17,21H,13-16H2,1-4H3
InChIKeyFAVURNBQXPOHNC-UHFFFAOYSA-N
MW464.03 g/mol
LogP4.62
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide

2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 3348141) has the molecular formula C24H30ClNO4S and a molecular weight of 464.03 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID3348141
Molecular FormulaC24H30ClNO4S
Molecular Weight464.03 g/mol
Exact Mass463.16
IUPAC Name2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H30ClNO4S/c1-17(30-22-11-7-19(8-12-22)24(2,3)4)23(27)26(21-13-14-31(28,29)16-21)15-18-5-9-20(25)10-6-18/h5-12,17,21H,13-16H2,1-4H3
InChIKeyFAVURNBQXPOHNC-UHFFFAOYSA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
(2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 27309413
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 6586285
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 7688544
2-(4-tert-butylphenoxy)-N-cyclopropyl-N-(pyridin-4-ylmethyl)propanamide
CID 55602806
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 39834866

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 3348141) is 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is FAVURNBQXPOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO4S/c1-17(30-22-11-7-19(8-12-22)24(2,3)4)23(27)26(21-13-14-31(28,29)16-21)15-18-5-9-20(25)10-6-18/h5-12,17,21H,13-16H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 464.03 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 3348141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).