N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C18H22N2O4S2 — CID 8504701

IUPACN-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-14-6-5-7-15(2)18(14)19-25(21,22)16-8-10-17(11-9-16)26(23,24)20-12-3-4-13-20/h5-11,19H,3-4,12-13H2,1-2H3
InChIKeyHLFWLLDYGGGJFS-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.89
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 8504701) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID8504701
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC NameN-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-14-6-5-7-15(2)18(14)19-25(21,22)16-8-10-17(11-9-16)26(23,24)20-12-3-4-13-20/h5-11,19H,3-4,12-13H2,1-2H3
InChIKeyHLFWLLDYGGGJFS-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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Related Compounds

N-(2,3-dimethylphenyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 7938577
N-(2,6-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 16567459
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
N-(2-chloro-6-methylphenyl)-4-methylbenzenesulfonamide
CID 19256835
N-(2-methyl-6-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2701412
N-(2-ethyl-6-methylphenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7900185
N-(2-ethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696858
N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696922
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
N-(2-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559756
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 8504701) is N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is HLFWLLDYGGGJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-14-6-5-7-15(2)18(14)19-25(21,22)16-8-10-17(11-9-16)26(23,24)20-12-3-4-13-20/h5-11,19H,3-4,12-13H2,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide 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 N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 8504701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).