3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide

C16H21N3O4S2 — CID 113067479

IUPAC3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCN(Cc2ccncc2)S(C)(=O)=O)c1
InChIInChI=1S/C16H21N3O4S2/c1-14-4-3-5-16(12-14)25(22,23)18-10-11-19(24(2,20)21)13-15-6-8-17-9-7-15/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLBKIXHULPLAOKB-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.13
Rot. Bonds8

About 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide

3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide (PubChem CID 113067479) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide
PubChem CID113067479
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCN(Cc2ccncc2)S(C)(=O)=O)c1
InChIInChI=1S/C16H21N3O4S2/c1-14-4-3-5-16(12-14)25(22,23)18-10-11-19(24(2,20)21)13-15-6-8-17-9-7-15/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLBKIXHULPLAOKB-UHFFFAOYSA-N
XLogP1.13
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[2-[(3-methylphenyl)methyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 113066743
N-[2-[cyclopropyl(methylsulfonyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 113065190
N-[(4-methylphenyl)methyl]-N-[2-[(3-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113054409
3-methyl-N-[2-[methylsulfonyl(oxolan-2-ylmethyl)amino]ethyl]benzenesulfonamide
CID 113066210
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 3687846
N-[2-(benzenesulfonamido)ethyl]-N-(pyridin-4-ylmethyl)acetamide
CID 113055482
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
N-[2-[benzyl(methylsulfonyl)amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113066614
3-methyl-N-[4-[methyl(2-pyridin-4-ylethyl)amino]phenyl]benzenesulfonamide
CID 112983762
3-[2-(dimethylamino)ethylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 109063983
N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]cyclopropanecarboxamide
CID 113067406

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide (CID 113067479) is 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)NCCN(Cc2ccncc2)S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide?
The InChIKey is LBKIXHULPLAOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-14-4-3-5-16(12-14)25(22,23)18-10-11-19(24(2,20)21)13-15-6-8-17-9-7-15/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide?
3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide has a molecular weight of 383.50 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 113067479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).