(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine

C16H24ClNO5S2 — CID 124655638

IUPAC(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
SMILESCC(C)OCCCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO5S2/c1-12(2)23-9-3-8-18-15-10-24(19,20)11-16(15)25(21,22)14-6-4-13(17)5-7-14/h4-7,12,15-16,18H,3,8-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyPSYQMTZRZDQGIF-HZPDHXFCSA-N
MW409.96 g/mol
LogP1.68
Rot. Bonds8

About (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine

(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine (PubChem CID 124655638) has the molecular formula C16H24ClNO5S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
PubChem CID124655638
Molecular FormulaC16H24ClNO5S2
Molecular Weight409.96 g/mol
Exact Mass409.08
IUPAC Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
SMILESCC(C)OCCCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO5S2/c1-12(2)23-9-3-8-18-15-10-24(19,20)11-16(15)25(21,22)14-6-4-13(17)5-7-14/h4-7,12,15-16,18H,3,8-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyPSYQMTZRZDQGIF-HZPDHXFCSA-N
XLogP1.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655048
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3S,4R)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20996502
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 21006327
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 124655760
N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine
CID 39774677

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine (CID 124655638) is (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine is CC(C)OCCCN[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-(3-propan-2-yloxypropyl)thiolan-3-amine?
The InChIKey is PSYQMTZRZDQGIF-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24ClNO5S2/c1-12(2)23-9-3-8-18-15-10-24(19,20)11-16(15)25(21,22)14-6-4-13(17)5-7-14/h4-7,12,15-16,18H,3,8-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine?
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine has a molecular weight of 409.96 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine is sourced from PubChem (CID 124655638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).