(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C20H29NO5S2 — CID 42346261

IUPAC(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCC2=CCCCC2)cc1C
InChIInChI=1S/C20H29NO5S2/c1-15-12-17(8-9-19(15)26-2)28(24,25)20-14-27(22,23)13-18(20)21-11-10-16-6-4-3-5-7-16/h6,8-9,12,18,20-21H,3-5,7,10-11,13-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyOSODTAPHAZEJCF-UYAOXDASSA-N
MW427.59 g/mol
LogP2.42
Rot. Bonds7

About (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 42346261) has the molecular formula C20H29NO5S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID42346261
Molecular FormulaC20H29NO5S2
Molecular Weight427.59 g/mol
Exact Mass427.15
IUPAC Name(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCC2=CCCCC2)cc1C
InChIInChI=1S/C20H29NO5S2/c1-15-12-17(8-9-19(15)26-2)28(24,25)20-14-27(22,23)13-18(20)21-11-10-16-6-4-3-5-7-16/h6,8-9,12,18,20-21H,3-5,7,10-11,13-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyOSODTAPHAZEJCF-UYAOXDASSA-N
XLogP2.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775392
(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 20897734
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 39775353
(3R,4S)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 51829697
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006608
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
N,N-diethyl-N'-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006521
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897939
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 42346261) is (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCC2=CCCCC2)cc1C.
What is the InChIKey of (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is OSODTAPHAZEJCF-UYAOXDASSA-N. The full InChI is InChI=1S/C20H29NO5S2/c1-15-12-17(8-9-19(15)26-2)28(24,25)20-14-27(22,23)13-18(20)21-11-10-16-6-4-3-5-7-16/h6,8-9,12,18,20-21H,3-5,7,10-11,13-14H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 427.59 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 42346261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).