(3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine

C19H24N2O4S2 — CID 124654998

IUPAC(3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N(C)CCc2ccncc2)cc1
InChIInChI=1S/C19H24N2O4S2/c1-15-3-5-17(6-4-15)27(24,25)19-14-26(22,23)13-18(19)21(2)12-9-16-7-10-20-11-8-16/h3-8,10-11,18-19H,9,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyYWQRSJYYMGTVPJ-RTBURBONSA-N
MW408.55 g/mol
LogP1.50
Rot. Bonds6

About (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine

(3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine (PubChem CID 124654998) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
PubChem CID124654998
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name(3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N(C)CCc2ccncc2)cc1
InChIInChI=1S/C19H24N2O4S2/c1-15-3-5-17(6-4-15)27(24,25)19-14-26(22,23)13-18(19)21(2)12-9-16-7-10-20-11-8-16/h3-8,10-11,18-19H,9,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyYWQRSJYYMGTVPJ-RTBURBONSA-N
XLogP1.50
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
CID 20897993
3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine
CID 62694024
(3S,4R)-N-butyl-4-(4-ethylphenyl)sulfonyl-N-methyl-1,1-dioxothiolan-3-amine
CID 39774522
(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)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide
CID 20898146
1-N-methyl-1-N-(2-pyridin-4-ylethyl)cyclopentane-1,2-diamine
CID 60912856
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea
CID 110755015
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide
CID 156608956

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
The IUPAC name of (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine (CID 124654998) is (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
The canonical SMILES for (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N(C)CCc2ccncc2)cc1.
What is the InChIKey of (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
The InChIKey is YWQRSJYYMGTVPJ-RTBURBONSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-15-3-5-17(6-4-15)27(24,25)19-14-26(22,23)13-18(19)21(2)12-9-16-7-10-20-11-8-16/h3-8,10-11,18-19H,9,12-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
(3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine has a molecular weight of 408.55 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine is sourced from PubChem (CID 124654998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).