(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

C15H23NO4S2 — CID 124644041

IUPAC(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCC(C)C)cc1
InChIInChI=1S/C15H23NO4S2/c1-11(2)8-16-14-9-21(17,18)10-15(14)22(19,20)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyCGOXFHQOPNYVOP-HUUCEWRRSA-N
MW345.49 g/mol
LogP1.18
Rot. Bonds5

About (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 124644041) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID124644041
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCC(C)C)cc1
InChIInChI=1S/C15H23NO4S2/c1-11(2)8-16-14-9-21(17,18)10-15(14)22(19,20)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyCGOXFHQOPNYVOP-HUUCEWRRSA-N
XLogP1.18
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028
(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655048
(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006056
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057
methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 21006025
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006032
(3S,4R)-N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006037

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 124644041) is (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCC(C)C)cc1.
What is the InChIKey of (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is CGOXFHQOPNYVOP-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-11(2)8-16-14-9-21(17,18)10-15(14)22(19,20)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 345.49 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124644041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).