N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide

C11H14ClNO4S3 — CID 51558961

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1
InChIInChI=1S/C11H14ClNO4S3/c1-18-8-2-4-9(5-3-8)20(16,17)13-11-7-19(14,15)6-10(11)12/h2-5,10-11,13H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyCGMGERZWPNAINM-WDEREUQCSA-N
MW355.89 g/mol
LogP1.09
Rot. Bonds4

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 51558961) has the molecular formula C11H14ClNO4S3 and a molecular weight of 355.89 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
PubChem CID51558961
Molecular FormulaC11H14ClNO4S3
Molecular Weight355.89 g/mol
Exact Mass354.98
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1
InChIInChI=1S/C11H14ClNO4S3/c1-18-8-2-4-9(5-3-8)20(16,17)13-11-7-19(14,15)6-10(11)12/h2-5,10-11,13H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyCGMGERZWPNAINM-WDEREUQCSA-N
XLogP1.09
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-methylsulfanylbenzenesulfonamide
CID 2222291
N-[2-(tert-butylthio)ethyl]-4-(methylthio)benzenesulfonamide
CID 2231398
1-Hydroxy-3-[(phenylsulfonyl)amino]thiolan-1-one
CID 2906106
n-(1,1-Dioxidotetrahydrothiophen-3-yl)-4-fluorobenzenesulfonamide
CID 2810892
N-cyclopentyl-4-(methylsulfanyl)benzenesulfonamide
CID 961786
4-methylsulfanyl-N-propan-2-ylbenzenesulfonamide
CID 966830
N-ethyl-4-(methylsulfanyl)benzenesulfonamide
CID 973959
3-{[(4-Chlorophenyl)sulfonyl]amino}thiolane-1,1-dione
CID 2798387
4-(methylsulfanyl)-N-propylbenzenesulfonamide
CID 2980699
N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)-4-fluorobenzenesulfonamide
CID 3995395
1-N-cyclopropyl-4-N-(1,1-dioxothiolan-3-yl)benzene-1,4-disulfonamide
CID 3226731
4-chloro-N-(thiolan-3-yl)benzenesulfonamide
CID 2805654

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide (CID 51558961) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is CGMGERZWPNAINM-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14ClNO4S3/c1-18-8-2-4-9(5-3-8)20(16,17)13-11-7-19(14,15)6-10(11)12/h2-5,10-11,13H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 355.89 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 51558961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).