(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

C19H22ClNO5S2 — CID 124655591

IUPAC(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO5S2/c1-26-16-6-2-14(3-7-16)10-11-21-18-12-27(22,23)13-19(18)28(24,25)17-8-4-15(20)5-9-17/h2-9,18-19,21H,10-13H2,1H3/t18-,19-/m1/s1
InChIKeyDGGYLQQEGRNWPZ-RTBURBONSA-N
MW443.97 g/mol
LogP2.12
Rot. Bonds7

About (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 124655591) has the molecular formula C19H22ClNO5S2 and a molecular weight of 443.97 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID124655591
Molecular FormulaC19H22ClNO5S2
Molecular Weight443.97 g/mol
Exact Mass443.06
IUPAC Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO5S2/c1-26-16-6-2-14(3-7-16)10-11-21-18-12-27(22,23)13-19(18)28(24,25)17-8-4-15(20)5-9-17/h2-9,18-19,21H,10-13H2,1H3/t18-,19-/m1/s1
InChIKeyDGGYLQQEGRNWPZ-RTBURBONSA-N
XLogP2.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897939
(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-propylthiolan-3-amine
CID 124655517
4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 45370334
(3S,4R)-4-(4-ethoxyphenyl)sulfonyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 20898104
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655638

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 124655591) is (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is COc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is DGGYLQQEGRNWPZ-RTBURBONSA-N. The full InChI is InChI=1S/C19H22ClNO5S2/c1-26-16-6-2-14(3-7-16)10-11-21-18-12-27(22,23)13-19(18)28(24,25)17-8-4-15(20)5-9-17/h2-9,18-19,21H,10-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 443.97 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124655591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).