(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine

C13H18ClNO4S2 — CID 124655517

IUPAC(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyAATWWDFQVIUEPA-CHWSQXEVSA-N
MW351.88 g/mol
LogP1.28
Rot. Bonds5

About (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine

(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine (PubChem CID 124655517) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
PubChem CID124655517
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyAATWWDFQVIUEPA-CHWSQXEVSA-N
XLogP1.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655638
(3S,4R)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20996502
(3R,4S)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124657126
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
CID 20898018
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 96564929
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
(3S,4R)-4-(4-chlorophenyl)sulfonyl-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 20898028
N-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 21005964

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine (CID 124655517) is (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine is CCCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The InChIKey is AATWWDFQVIUEPA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine has a molecular weight of 351.88 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine is sourced from PubChem (CID 124655517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).