2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide

C21H28N2O4S2 — CID 30126020

IUPAC2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1
InChIInChI=1S/C21H28N2O4S2/c1-16-14-17(2)21(18(3)15-16)28(24,25)22-11-10-19-6-8-20(9-7-19)29(26,27)23-12-4-5-13-23/h6-9,14-15,22H,4-5,10-13H2,1-3H3
InChIKeyLJLVLNHMHORYEH-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.92
Rot. Bonds7

About 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide

2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide (PubChem CID 30126020) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
PubChem CID30126020
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1
InChIInChI=1S/C21H28N2O4S2/c1-16-14-17(2)21(18(3)15-16)28(24,25)22-11-10-19-6-8-20(9-7-19)29(26,27)23-12-4-5-13-23/h6-9,14-15,22H,4-5,10-13H2,1-3H3
InChIKeyLJLVLNHMHORYEH-UHFFFAOYSA-N
XLogP2.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126027
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 3184652
4-(methanesulfonamido)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126367
3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
5-chloro-2-ethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126277
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798562
2-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]-5-propan-2-ylbenzenesulfonamide
CID 30126330
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 28561956
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide (CID 30126020) is 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
The InChIKey is LJLVLNHMHORYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-16-14-17(2)21(18(3)15-16)28(24,25)22-11-10-19-6-8-20(9-7-19)29(26,27)23-12-4-5-13-23/h6-9,14-15,22H,4-5,10-13H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide?
2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 30126020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).