6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide

C13H19ClN2O4S2 — CID 18229386

IUPAC6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
SMILESCC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H19ClN2O4S2/c1-10(2)8-16(11-5-6-21(17,18)9-11)22(19,20)12-3-4-13(14)15-7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyLREPCTAKZGWCGH-UHFFFAOYSA-N
MW366.89 g/mol
LogP1.57
Rot. Bonds5

About 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide

6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide (PubChem CID 18229386) has the molecular formula C13H19ClN2O4S2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
PubChem CID18229386
Molecular FormulaC13H19ClN2O4S2
Molecular Weight366.89 g/mol
Exact Mass366.05
IUPAC Name6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
SMILESCC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H19ClN2O4S2/c1-10(2)8-16(11-5-6-21(17,18)9-11)22(19,20)12-3-4-13(14)15-7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyLREPCTAKZGWCGH-UHFFFAOYSA-N
XLogP1.57
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6600832
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)thiophene-2-sulfonamide
CID 25481244
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 24511568
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide
CID 39978103
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 46557060
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 24818384
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpyridine-3-sulfonamide
CID 94151657
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide (CID 18229386) is 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide is CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide?
The InChIKey is LREPCTAKZGWCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S2/c1-10(2)8-16(11-5-6-21(17,18)9-11)22(19,20)12-3-4-13(14)15-7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3.
What are the key properties of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide?
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide has a molecular weight of 366.89 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide is sourced from PubChem (CID 18229386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).