(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine

C16H22ClNO3S — CID 124777743

IUPAC(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CC[C@H](N(Cc2ccccc2Cl)C[C@H]2CCCO2)C1
InChIInChI=1S/C16H22ClNO3S/c17-16-6-2-1-4-13(16)10-18(11-15-5-3-8-21-15)14-7-9-22(19,20)12-14/h1-2,4,6,14-15H,3,5,7-12H2/t14-,15+/m0/s1
InChIKeyKVJLGILGRJMNRN-LSDHHAIUSA-N
MW343.88 g/mol
LogP2.51
Rot. Bonds5

About (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine

(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine (PubChem CID 124777743) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
PubChem CID124777743
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Name(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CC[C@H](N(Cc2ccccc2Cl)C[C@H]2CCCO2)C1
InChIInChI=1S/C16H22ClNO3S/c17-16-6-2-1-4-13(16)10-18(11-15-5-3-8-21-15)14-7-9-22(19,20)12-14/h1-2,4,6,14-15H,3,5,7-12H2/t14-,15+/m0/s1
InChIKeyKVJLGILGRJMNRN-LSDHHAIUSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine with MolForge

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Related Compounds

(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
N-[(3-chloro-4-methylquinolin-2-yl)methyl]-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
CID 112801174
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 164663511
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648628
2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 78826405
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide
CID 41029881
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
CID 112800421
2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
CID 60839895
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 164663354
2-(2-chlorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733181

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine?
The IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine (CID 124777743) is (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine.
What is the SMILES notation for (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine?
The canonical SMILES for (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine is O=S1(=O)CC[C@H](N(Cc2ccccc2Cl)C[C@H]2CCCO2)C1.
What is the InChIKey of (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine?
The InChIKey is KVJLGILGRJMNRN-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c17-16-6-2-1-4-13(16)10-18(11-15-5-3-8-21-15)14-7-9-22(19,20)12-14/h1-2,4,6,14-15H,3,5,7-12H2/t14-,15+/m0/s1.
What are the key properties of (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine?
(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine has a molecular weight of 343.88 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 124777743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).