N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide

C15H21NO4S — CID 86828412

IUPACN-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(OCC(C)NC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO4S/c1-11-4-3-5-14(8-11)20-9-12(2)16-15(17)13-6-7-21(18,19)10-13/h3-5,8,12-13H,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyQLDDSZMKXLJWNY-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.31
Rot. Bonds5

About N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide

N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 86828412) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID86828412
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(OCC(C)NC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO4S/c1-11-4-3-5-14(8-11)20-9-12(2)16-15(17)13-6-7-21(18,19)10-13/h3-5,8,12-13H,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyQLDDSZMKXLJWNY-UHFFFAOYSA-N
XLogP1.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[1-(3-methylphenoxy)propan-2-yl]cyclohexane-1-carboxamide
CID 119742802
N-[1-(3-methylphenoxy)propan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 119300007
N-[1-(3-methylphenoxy)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119299994
N-[1-(3-methylphenoxy)propan-2-yl]pyrrolidine-1-carboxamide
CID 60568058
N-[(2R)-1-(3-methylphenoxy)propan-2-yl]pyrrolidine-1-carboxamide
CID 94503636
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
1-amino-N-[1-(3-methylphenoxy)propan-2-yl]cyclopentane-1-carboxamide
CID 119300012
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
CID 26633008
N-[4-[[(2S)-1-(3-methylphenoxy)propan-2-yl]amino]cyclohexyl]acetamide
CID 99632956
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
3-hydroxy-N-[1-(3-methylphenoxy)propan-2-yl]piperidine-1-carboxamide
CID 110903274
2-(hydroxymethyl)-N-[1-(3-methylphenoxy)propan-2-yl]pyrrolidine-1-carboxamide
CID 111428052

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide (CID 86828412) is N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide is Cc1cccc(OCC(C)NC(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is QLDDSZMKXLJWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-4-3-5-14(8-11)20-9-12(2)16-15(17)13-6-7-21(18,19)10-13/h3-5,8,12-13H,6-7,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide?
N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 311.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 86828412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).