(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine

C14H21NO4S2 — CID 20897794

IUPAC(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)C)cc1
InChIInChI=1S/C14H21NO4S2/c1-10(2)15-13-8-20(16,17)9-14(13)21(18,19)12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyBGWWIJHYNSHXNV-KBPBESRZSA-N
MW331.46 g/mol
LogP0.93
Rot. Bonds4

About (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine

(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine (PubChem CID 20897794) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine
PubChem CID20897794
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)C)cc1
InChIInChI=1S/C14H21NO4S2/c1-10(2)15-13-8-20(16,17)9-14(13)21(18,19)12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyBGWWIJHYNSHXNV-KBPBESRZSA-N
XLogP0.93
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-Ethylamino-1-(4-ethylthiophenyl)propane
CID 44613452
4-butyl-N-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)benzenesulfonamide
CID 2810896
2-N-Ethylamino-1-(4-ethylthiophenyl)butane
CID 44613456
N-[2-(tert-butylsulfanyl)ethyl]-4-methylbenzenesulfonamide
CID 2288073
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5037561
N-butyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-(propan-2-yl)benzene-1-sulfonamide
CID 16268916
N-cyclopentyl-3-[(4-methylphenyl)sulfonyl]propanamide
CID 6461037
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-(propan-2-yl)benzene-1-sulfonamide
CID 16268981
(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenylethenesulfonamide
CID 5722931
N-(2-phenylsulfonylethyl)-2-propanamine
CID 13655034
(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
CID 415163

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine (CID 20897794) is (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)C)cc1.
What is the InChIKey of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine?
The InChIKey is BGWWIJHYNSHXNV-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-10(2)15-13-8-20(16,17)9-14(13)21(18,19)12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine?
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine has a molecular weight of 331.46 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine is sourced from PubChem (CID 20897794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).