N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide

C19H22N2O5S2 — CID 90586620

IUPACN-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O5S2/c1-15-6-5-9-17(12-15)28(25,26)20-13-19(22)21-11-10-18(14-21)27(23,24)16-7-3-2-4-8-16/h2-9,12,18,20H,10-11,13-14H2,1H3
InChIKeyDTJOYBWIQWFEKE-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.35
Rot. Bonds6

About N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide

N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide (PubChem CID 90586620) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
PubChem CID90586620
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC NameN-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O5S2/c1-15-6-5-9-17(12-15)28(25,26)20-13-19(22)21-11-10-18(14-21)27(23,24)16-7-3-2-4-8-16/h2-9,12,18,20H,10-11,13-14H2,1H3
InChIKeyDTJOYBWIQWFEKE-UHFFFAOYSA-N
XLogP1.35
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90592982
3-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 110371205
N-methyl-2-[1-[2-[(3-methylphenyl)sulfonylamino]acetyl]piperidin-4-yl]sulfonylacetamide
CID 90592591
N-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-3-methylbenzenesulfonamide
CID 121186921
N-[2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 110446224
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-methylbenzenesulfonamide
CID 112995596
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 90589626
N-[3-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzenesulfonamide
CID 119105507
3-methyl-N-(2-oxopropyl)benzenesulfonamide
CID 64994475

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide (CID 90586620) is N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1.
What is the InChIKey of N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
The InChIKey is DTJOYBWIQWFEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-15-6-5-9-17(12-15)28(25,26)20-13-19(22)21-11-10-18(14-21)27(23,24)16-7-3-2-4-8-16/h2-9,12,18,20H,10-11,13-14H2,1H3.
What are the key properties of N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide has a molecular weight of 422.53 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 90586620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).