4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide

C25H33NO3S — CID 7499141

IUPAC4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33NO3S/c1-18(2)20-8-6-19(7-9-20)16-26(23-14-15-30(28,29)17-23)24(27)21-10-12-22(13-11-21)25(3,4)5/h6-13,18,23H,14-17H2,1-5H3/t23-/m0/s1
InChIKeyQSGAQKWTHIIAIA-QHCPKHFHSA-N
MW427.61 g/mol
LogP4.94
Rot. Bonds5

About 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide

4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 7499141) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
PubChem CID7499141
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H33NO3S/c1-18(2)20-8-6-19(7-9-20)16-26(23-14-15-30(28,29)17-23)24(27)21-10-12-22(13-11-21)25(3,4)5/h6-13,18,23H,14-17H2,1-5H3/t23-/m0/s1
InChIKeyQSGAQKWTHIIAIA-QHCPKHFHSA-N
XLogP4.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 7123375
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41019642
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35042984
4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35128857

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 7499141) is 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide is CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is QSGAQKWTHIIAIA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-18(2)20-8-6-19(7-9-20)16-26(23-14-15-30(28,29)17-23)24(27)21-10-12-22(13-11-21)25(3,4)5/h6-13,18,23H,14-17H2,1-5H3/t23-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide?
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 427.61 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 7499141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).