3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

C18H22N2O4S2 — CID 3606713

IUPAC3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C
InChIInChI=1S/C18H22N2O4S2/c1-14-8-9-17(12-15(14)2)25(21,22)19-16-6-5-7-18(13-16)26(23,24)20-10-3-4-11-20/h5-9,12-13,19H,3-4,10-11H2,1-2H3
InChIKeyIRPUWDWLXZAFHI-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.89
Rot. Bonds5

About 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 3606713) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID3606713
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C
InChIInChI=1S/C18H22N2O4S2/c1-14-8-9-17(12-15(14)2)25(21,22)19-16-6-5-7-18(13-16)26(23,24)20-10-3-4-11-20/h5-9,12-13,19H,3-4,10-11H2,1-2H3
InChIKeyIRPUWDWLXZAFHI-UHFFFAOYSA-N
XLogP2.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 3606713) is 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is IRPUWDWLXZAFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-14-8-9-17(12-15(14)2)25(21,22)19-16-6-5-7-18(13-16)26(23,24)20-10-3-4-11-20/h5-9,12-13,19H,3-4,10-11H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 394.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 3606713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).