N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide

C12H16ClNO3S — CID 94090708

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-3-18(16,17)8-12(15)14-9(2)10-5-4-6-11(13)7-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyMGZXIIOEYZDNSQ-VIFPVBQESA-N
MW289.78 g/mol
LogP1.95
Rot. Bonds5

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide (PubChem CID 94090708) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide
PubChem CID94090708
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-3-18(16,17)8-12(15)14-9(2)10-5-4-6-11(13)7-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyMGZXIIOEYZDNSQ-VIFPVBQESA-N
XLogP1.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 78773548
2-[[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 8913312
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307603
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
CID 81086824
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307609
4-amino-N-[1-(3-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559119
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(cyclopropylamino)acetamide
CID 81372786
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide (CID 94090708) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide is CCS(=O)(=O)CC(=O)N[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide?
The InChIKey is MGZXIIOEYZDNSQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-3-18(16,17)8-12(15)14-9(2)10-5-4-6-11(13)7-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide has a molecular weight of 289.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide is sourced from PubChem (CID 94090708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).