4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide

C15H20ClNO4S — CID 94345213

IUPAC4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
SMILESO=C(CCCOc1ccccc1Cl)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO4S/c16-13-4-1-2-5-14(13)21-8-3-6-15(18)17-10-12-7-9-22(19,20)11-12/h1-2,4-5,12H,3,6-11H2,(H,17,18)/t12-/m0/s1
InChIKeyFQBFZLQPIPROFG-LBPRGKRZSA-N
MW345.85 g/mol
LogP2.05
Rot. Bonds7

About 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide

4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide (PubChem CID 94345213) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
PubChem CID94345213
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
SMILESO=C(CCCOc1ccccc1Cl)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO4S/c16-13-4-1-2-5-14(13)21-8-3-6-15(18)17-10-12-7-9-22(19,20)11-12/h1-2,4-5,12H,3,6-11H2,(H,17,18)/t12-/m0/s1
InChIKeyFQBFZLQPIPROFG-LBPRGKRZSA-N
XLogP2.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
CID 71898156
4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide
CID 75534315
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457
4-(2-chlorophenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119514717
3-(2-chlorophenoxy)-N-[(3-hydroxycyclobutyl)methyl]propanamide
CID 66004697
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317
N-[(1,1-dioxothiolan-3-yl)methyl]-5-hydroxypentanamide
CID 79210223
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 47282656
2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 63659868
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 35462388

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide?
The IUPAC name of 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide (CID 94345213) is 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide?
The canonical SMILES for 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide is O=C(CCCOc1ccccc1Cl)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide?
The InChIKey is FQBFZLQPIPROFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c16-13-4-1-2-5-14(13)21-8-3-6-15(18)17-10-12-7-9-22(19,20)11-12/h1-2,4-5,12H,3,6-11H2,(H,17,18)/t12-/m0/s1.
What are the key properties of 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide?
4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide has a molecular weight of 345.85 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide is sourced from PubChem (CID 94345213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).