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

C16H22ClNO4S3 — CID 21006608

IUPAC(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C16H22ClNO4S3/c17-15-6-7-16(23-15)25(21,22)14-11-24(19,20)10-13(14)18-9-8-12-4-2-1-3-5-12/h4,6-7,13-14,18H,1-3,5,8-11H2/t13-,14-/m0/s1
InChIKeyFLVNTTXYJKUFOK-KBPBESRZSA-N
MW424.01 g/mol
LogP2.82
Rot. Bonds6

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

(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 21006608) has the molecular formula C16H22ClNO4S3 and a molecular weight of 424.01 g/mol. Its IUPAC name is (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID21006608
Molecular FormulaC16H22ClNO4S3
Molecular Weight424.01 g/mol
Exact Mass423.04
IUPAC Name(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C16H22ClNO4S3/c17-15-6-7-16(23-15)25(21,22)14-11-24(19,20)10-13(14)18-9-8-12-4-2-1-3-5-12/h4,6-7,13-14,18H,1-3,5,8-11H2/t13-,14-/m0/s1
InChIKeyFLVNTTXYJKUFOK-KBPBESRZSA-N
XLogP2.82
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 52.82
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

(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 20897734
(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775392
(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 42346261
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 21006677
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006687
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 21006707
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 21006695
1-(5-chlorothiophen-2-yl)sulfonyl-4-[2-(cyclohexen-1-yl)ethyl]piperazine
CID 113073206
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 95088891
4-[2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]ethyl]benzenesulfonamide
CID 20897699
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine (CID 21006608) is (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NCCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is FLVNTTXYJKUFOK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22ClNO4S3/c17-15-6-7-16(23-15)25(21,22)14-11-24(19,20)10-13(14)18-9-8-12-4-2-1-3-5-12/h4,6-7,13-14,18H,1-3,5,8-11H2/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 424.01 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).