N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide

C21H25NO4S — CID 166296285

IUPACN-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide
SMILESCC(C)c1ccccc1Oc1ccc(C(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C21H25NO4S/c1-15(2)19-5-3-4-6-20(19)26-18-9-7-16(8-10-18)21(23)22-17-11-13-27(24,25)14-12-17/h3-10,15,17H,11-14H2,1-2H3,(H,22,23)
InChIKeyBQDUEMSNLKCIIK-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.91
Rot. Bonds5

About N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide

N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide (PubChem CID 166296285) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide
PubChem CID166296285
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide
SMILESCC(C)c1ccccc1Oc1ccc(C(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C21H25NO4S/c1-15(2)19-5-3-4-6-20(19)26-18-9-7-16(8-10-18)21(23)22-17-11-13-27(24,25)14-12-17/h3-10,15,17H,11-14H2,1-2H3,(H,22,23)
InChIKeyBQDUEMSNLKCIIK-UHFFFAOYSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
N-(1,1-dioxothiolan-3-yl)-6-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109159361
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938210
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938185
4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
2-[4-(cyclopropylcarbamoyl)phenoxy]propanoic acid
CID 82021009
1-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048157
N-cycloheptyl-2-(2-propan-2-ylphenoxy)propanamide
CID 43904274
N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide
CID 63212616

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide (CID 166296285) is N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide is CC(C)c1ccccc1Oc1ccc(C(=O)NC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide?
The InChIKey is BQDUEMSNLKCIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15(2)19-5-3-4-6-20(19)26-18-9-7-16(8-10-18)21(23)22-17-11-13-27(24,25)14-12-17/h3-10,15,17H,11-14H2,1-2H3,(H,22,23).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide?
N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide has a molecular weight of 387.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide is sourced from PubChem (CID 166296285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).