(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C18H20ClNO4S2 — CID 20897817

IUPAC(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO4S2/c1-13-2-8-16(9-3-13)26(23,24)18-12-25(21,22)11-17(18)20-10-14-4-6-15(19)7-5-14/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyXULQMRJIENBDMW-ROUUACIJSA-N
MW413.95 g/mol
LogP2.38
Rot. Bonds5

About (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897817) has the molecular formula C18H20ClNO4S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897817
Molecular FormulaC18H20ClNO4S2
Molecular Weight413.95 g/mol
Exact Mass413.05
IUPAC Name(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO4S2/c1-13-2-8-16(9-3-13)26(23,24)18-12-25(21,22)11-17(18)20-10-14-4-6-15(19)7-5-14/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyXULQMRJIENBDMW-ROUUACIJSA-N
XLogP2.38
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 20898139
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898047
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 124655115
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897817) is (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is XULQMRJIENBDMW-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20ClNO4S2/c1-13-2-8-16(9-3-13)26(23,24)18-12-25(21,22)11-17(18)20-10-14-4-6-15(19)7-5-14/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 413.95 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).