(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C20H29NO5S2 — CID 39775392

IUPAC(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCC1=CCCCC1
InChIInChI=1S/C20H29NO5S2/c1-15-8-9-18(26-2)19(12-15)28(24,25)20-14-27(22,23)13-17(20)21-11-10-16-6-4-3-5-7-16/h6,8-9,12,17,20-21H,3-5,7,10-11,13-14H2,1-2H3/t17-,20-/m0/s1
InChIKeyIIUOHKVBUPIBMH-PXNSSMCTSA-N
MW427.59 g/mol
LogP2.42
Rot. Bonds7

About (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775392) has the molecular formula C20H29NO5S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775392
Molecular FormulaC20H29NO5S2
Molecular Weight427.59 g/mol
Exact Mass427.15
IUPAC Name(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCC1=CCCCC1
InChIInChI=1S/C20H29NO5S2/c1-15-8-9-18(26-2)19(12-15)28(24,25)20-14-27(22,23)13-17(20)21-11-10-16-6-4-3-5-7-16/h6,8-9,12,17,20-21H,3-5,7,10-11,13-14H2,1-2H3/t17-,20-/m0/s1
InChIKeyIIUOHKVBUPIBMH-PXNSSMCTSA-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'}

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Related Compounds

(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 42346261
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
CID 39775465
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine
CID 39775397
(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 20897734
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775009
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 51834852
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006608
N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 39775622
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39774962
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39775655

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775392) is (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCC1=CCCCC1.
What is the InChIKey of (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is IIUOHKVBUPIBMH-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H29NO5S2/c1-15-8-9-18(26-2)19(12-15)28(24,25)20-14-27(22,23)13-17(20)21-11-10-16-6-4-3-5-7-16/h6,8-9,12,17,20-21H,3-5,7,10-11,13-14H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-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 (3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).