2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide

C15H21ClN2O3S — CID 97333341

IUPAC2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESC[C@H](NCC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3S/c1-11(13-3-2-4-14(16)7-13)17-9-15(19)18-8-12-5-6-22(20,21)10-12/h2-4,7,11-12,17H,5-6,8-10H2,1H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyDPFGQKZVVJJRNZ-RYUDHWBXSA-N
MW344.86 g/mol
LogP1.54
Rot. Bonds6

About 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide

2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide (PubChem CID 97333341) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
PubChem CID97333341
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESC[C@H](NCC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3S/c1-11(13-3-2-4-14(16)7-13)17-9-15(19)18-8-12-5-6-22(20,21)10-12/h2-4,7,11-12,17H,5-6,8-10H2,1H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyDPFGQKZVVJJRNZ-RYUDHWBXSA-N
XLogP1.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide with MolForge

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Related Compounds

(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8599451
N-(cyclopropylmethyl)-2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]acetamide
CID 81365357
N-(cyclopropylmethyl)-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373337
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-cyclohexylacetamide
CID 81371801
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 9307726
2-[1-(3-chlorophenyl)ethylamino]-N-(oxan-4-yl)acetamide
CID 63098158
N-[1-(3-chlorophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54913622
2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide
CID 60694877

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide (CID 97333341) is 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide is C[C@H](NCC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1.
What is the InChIKey of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The InChIKey is DPFGQKZVVJJRNZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-11(13-3-2-4-14(16)7-13)17-9-15(19)18-8-12-5-6-22(20,21)10-12/h2-4,7,11-12,17H,5-6,8-10H2,1H3,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide has a molecular weight of 344.86 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 97333341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).