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

C18H18ClNO6S2 — CID 20898047

IUPAC(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H18ClNO6S2/c19-13-2-4-14(5-3-13)28(23,24)18-10-27(21,22)9-15(18)20-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,15,18,20H,8-11H2/t15-,18-/m0/s1
InChIKeyAGNQXJZCAOCAMQ-YJBOKZPZSA-N
MW443.93 g/mol
LogP1.80
Rot. Bonds5

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

(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20898047) has the molecular formula C18H18ClNO6S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20898047
Molecular FormulaC18H18ClNO6S2
Molecular Weight443.93 g/mol
Exact Mass443.03
IUPAC Name(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H18ClNO6S2/c19-13-2-4-14(5-3-13)28(23,24)18-10-27(21,22)9-15(18)20-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,15,18,20H,8-11H2/t15-,18-/m0/s1
InChIKeyAGNQXJZCAOCAMQ-YJBOKZPZSA-N
XLogP1.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 124654834
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774699
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 20898139
(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 20897840
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20898047) is (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is AGNQXJZCAOCAMQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H18ClNO6S2/c19-13-2-4-14(5-3-13)28(23,24)18-10-27(21,22)9-15(18)20-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,15,18,20H,8-11H2/t15-,18-/m0/s1.
What are the key properties of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 443.93 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20898047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).