4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

C18H30N2O3S — CID 131931555

IUPAC4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCOCCN1CCC(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H30N2O3S/c1-18(2,3)16-5-7-17(8-6-16)24(21,22)19-13-15-9-10-20(14-15)11-12-23-4/h5-8,15,19H,9-14H2,1-4H3
InChIKeyMVYGKRTVCPGUDB-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.23
Rot. Bonds7

About 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 131931555) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID131931555
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCOCCN1CCC(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H30N2O3S/c1-18(2,3)16-5-7-17(8-6-16)24(21,22)19-13-15-9-10-20(14-15)11-12-23-4/h5-8,15,19H,9-14H2,1-4H3
InChIKeyMVYGKRTVCPGUDB-UHFFFAOYSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887423
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 131915211
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-propylbenzenesulfonamide
CID 16887611
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-(4-methylphenyl)methanesulfonamide
CID 131897813
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3,5-dimethylbenzenesulfonamide
CID 16887649
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide
CID 167940069
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 16887608
4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 71786382
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 52506203
4-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60854923
1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 51597914

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (CID 131931555) is 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is COCCN1CCC(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is MVYGKRTVCPGUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-18(2,3)16-5-7-17(8-6-16)24(21,22)19-13-15-9-10-20(14-15)11-12-23-4/h5-8,15,19H,9-14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 354.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 131931555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).