N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide

C11H11ClN2O4S2 — CID 129393228

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)c1
InChIInChI=1S/C11H11ClN2O4S2/c12-10-6-19(15,16)7-11(10)14-20(17,18)9-3-1-2-8(4-9)5-13/h1-4,10-11,14H,6-7H2/t10-,11+/m1/s1
InChIKeyMVIKLOZEHDBTBU-MNOVXSKESA-N
MW334.81 g/mol
LogP0.24
Rot. Bonds3

About N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide (PubChem CID 129393228) has the molecular formula C11H11ClN2O4S2 and a molecular weight of 334.81 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
PubChem CID129393228
Molecular FormulaC11H11ClN2O4S2
Molecular Weight334.81 g/mol
Exact Mass333.98
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)c1
InChIInChI=1S/C11H11ClN2O4S2/c12-10-6-19(15,16)7-11(10)14-20(17,18)9-3-1-2-8(4-9)5-13/h1-4,10-11,14H,6-7H2/t10-,11+/m1/s1
InChIKeyMVIKLOZEHDBTBU-MNOVXSKESA-N
XLogP0.24
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 50.24
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-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 129393220
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234
3-cyano-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922365
3-cyano-N-(2-cyanocyclopentyl)benzenesulfonamide
CID 62961811
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
CID 6978528
3-cyano-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43176217
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
CID 51558961
3-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 80714272
3-cyano-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 24651396
3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 129368139
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-3-cyanobenzenesulfonamide
CID 79699044

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide (CID 129393228) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)c1.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide?
The InChIKey is MVIKLOZEHDBTBU-MNOVXSKESA-N. The full InChI is InChI=1S/C11H11ClN2O4S2/c12-10-6-19(15,16)7-11(10)14-20(17,18)9-3-1-2-8(4-9)5-13/h1-4,10-11,14H,6-7H2/t10-,11+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide has a molecular weight of 334.81 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 129393228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).