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

C17H20ClNO6S3 — CID 21006677

IUPAC(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(OCCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H20ClNO6S3/c1-24-12-2-4-13(5-3-12)25-9-8-19-14-10-27(20,21)11-15(14)28(22,23)17-7-6-16(18)26-17/h2-7,14-15,19H,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyNCYBXXOIGZCZBZ-GJZGRUSLSA-N
MW466.00 g/mol
LogP2.02
Rot. Bonds8

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

(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 21006677) has the molecular formula C17H20ClNO6S3 and a molecular weight of 466.00 g/mol. Its IUPAC name is (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID21006677
Molecular FormulaC17H20ClNO6S3
Molecular Weight466.00 g/mol
Exact Mass465.01
IUPAC Name(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(OCCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H20ClNO6S3/c1-24-12-2-4-13(5-3-12)25-9-8-19-14-10-27(20,21)11-15(14)28(22,23)17-7-6-16(18)26-17/h2-7,14-15,19H,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyNCYBXXOIGZCZBZ-GJZGRUSLSA-N
XLogP2.02
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine (CID 21006677) is (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine is COc1ccc(OCCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NCYBXXOIGZCZBZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20ClNO6S3/c1-24-12-2-4-13(5-3-12)25-9-8-19-14-10-27(20,21)11-15(14)28(22,23)17-7-6-16(18)26-17/h2-7,14-15,19H,8-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 466.00 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).