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

C17H27NO5S2 — CID 124655048

IUPAC(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCCOC(C)C)cc1
InChIInChI=1S/C17H27NO5S2/c1-13(2)23-10-4-9-18-16-11-24(19,20)12-17(16)25(21,22)15-7-5-14(3)6-8-15/h5-8,13,16-18H,4,9-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyDXHFWRGYMDZIGA-IAGOWNOFSA-N
MW389.54 g/mol
LogP1.34
Rot. Bonds8

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

(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine (PubChem CID 124655048) has the molecular formula C17H27NO5S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
PubChem CID124655048
Molecular FormulaC17H27NO5S2
Molecular Weight389.54 g/mol
Exact Mass389.13
IUPAC Name(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCCOC(C)C)cc1
InChIInChI=1S/C17H27NO5S2/c1-13(2)23-10-4-9-18-16-11-24(19,20)12-17(16)25(21,22)15-7-5-14(3)6-8-15/h5-8,13,16-18H,4,9-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyDXHFWRGYMDZIGA-IAGOWNOFSA-N
XLogP1.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.34
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-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655638
(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
methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 21006025
N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 21006327
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
(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
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine (CID 124655048) is (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCCOC(C)C)cc1.
What is the InChIKey of (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine?
The InChIKey is DXHFWRGYMDZIGA-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H27NO5S2/c1-13(2)23-10-4-9-18-16-11-24(19,20)12-17(16)25(21,22)15-7-5-14(3)6-8-15/h5-8,13,16-18H,4,9-12H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine?
(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine has a molecular weight of 389.54 g/mol, XLogP of 1.34, 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-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine is sourced from PubChem (CID 124655048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).