(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine

C18H19NO6S2 — CID 124654834

IUPAC(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@@H](S(=O)(=O)c2ccccc2)[C@H](NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H19NO6S2/c20-26(21)10-15(18(11-26)27(22,23)14-4-2-1-3-5-14)19-9-13-6-7-16-17(8-13)25-12-24-16/h1-8,15,18-19H,9-12H2/t15-,18-/m1/s1
InChIKeyKVYJONOKKHYVOV-CRAIPNDOSA-N
MW409.49 g/mol
LogP1.14
Rot. Bonds5

About (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine

(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine (PubChem CID 124654834) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
PubChem CID124654834
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@@H](S(=O)(=O)c2ccccc2)[C@H](NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H19NO6S2/c20-26(21)10-15(18(11-26)27(22,23)14-4-2-1-3-5-14)19-9-13-6-7-16-17(8-13)25-12-24-16/h1-8,15,18-19H,9-12H2/t15-,18-/m1/s1
InChIKeyKVYJONOKKHYVOV-CRAIPNDOSA-N
XLogP1.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898047
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 20897734
(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 20897840
(2S,3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylpiperidin-3-amine
CID 57162412
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
CID 46306860
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine (CID 124654834) is (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@@H](S(=O)(=O)c2ccccc2)[C@H](NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is KVYJONOKKHYVOV-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H19NO6S2/c20-26(21)10-15(18(11-26)27(22,23)14-4-2-1-3-5-14)19-9-13-6-7-16-17(8-13)25-12-24-16/h1-8,15,18-19H,9-12H2/t15-,18-/m1/s1.
What are the key properties of (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine?
(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 409.49 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124654834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).