(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine

C17H27NO5S2 — CID 124655760

IUPAC(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
SMILESCCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCC(C)C)cc1
InChIInChI=1S/C17H27NO5S2/c1-4-23-14-5-7-15(8-6-14)25(21,22)17-12-24(19,20)11-16(17)18-10-9-13(2)3/h5-8,13,16-18H,4,9-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyWAPMKOTULRHEBO-IAGOWNOFSA-N
MW389.54 g/mol
LogP1.66
Rot. Bonds8

About (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine

(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine (PubChem CID 124655760) has the molecular formula C17H27NO5S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
PubChem CID124655760
Molecular FormulaC17H27NO5S2
Molecular Weight389.54 g/mol
Exact Mass389.13
IUPAC Name(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
SMILESCCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCC(C)C)cc1
InChIInChI=1S/C17H27NO5S2/c1-4-23-14-5-7-15(8-6-14)25(21,22)17-12-24(19,20)11-16(17)18-10-9-13(2)3/h5-8,13,16-18H,4,9-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyWAPMKOTULRHEBO-IAGOWNOFSA-N
XLogP1.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(4-ethoxyphenyl)sulfonyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 20898104
(3S,4R)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20996502
(3R,4S)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124657126
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 20898017
4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 45370334
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655048
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655638
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897939
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine (CID 124655760) is (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine is CCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCC(C)C)cc1.
What is the InChIKey of (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The InChIKey is WAPMKOTULRHEBO-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H27NO5S2/c1-4-23-14-5-7-15(8-6-14)25(21,22)17-12-24(19,20)11-16(17)18-10-9-13(2)3/h5-8,13,16-18H,4,9-12H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine has a molecular weight of 389.54 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124655760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).