N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide

C21H33NO4S — CID 55523937

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
SMILESCCCCN(C(=O)C(C)Oc1cc(C(C)C)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H33NO4S/c1-6-7-11-22(19-10-12-27(24,25)14-19)21(23)17(5)26-20-13-18(15(2)3)9-8-16(20)4/h8-9,13,15,17,19H,6-7,10-12,14H2,1-5H3
InChIKeyQATUEBTUOROQRP-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.70
Rot. Bonds8

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide (PubChem CID 55523937) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
PubChem CID55523937
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
SMILESCCCCN(C(=O)C(C)Oc1cc(C(C)C)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H33NO4S/c1-6-7-11-22(19-10-12-27(24,25)14-19)21(23)17(5)26-20-13-18(15(2)3)9-8-16(20)4/h8-9,13,15,17,19H,6-7,10-12,14H2,1-5H3
InChIKeyQATUEBTUOROQRP-UHFFFAOYSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 78767919
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 26008044
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(3-methoxypropyl)propanamide
CID 71942674
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
CID 51932805
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762934
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 7688544
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 54869645
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide (CID 55523937) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide is CCCCN(C(=O)C(C)Oc1cc(C(C)C)ccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
The InChIKey is QATUEBTUOROQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-6-7-11-22(19-10-12-27(24,25)14-19)21(23)17(5)26-20-13-18(15(2)3)9-8-16(20)4/h8-9,13,15,17,19H,6-7,10-12,14H2,1-5H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide has a molecular weight of 395.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 55523937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).