1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide

C21H30N4O3S — CID 86937122

IUPAC1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NCc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-20(16(2)25(23-15)21(3,4)5)29(27,28)22-13-17-8-10-18(11-9-17)14-24-12-6-7-19(24)26/h8-11,22H,6-7,12-14H2,1-5H3
InChIKeyLAOOQFZDPZHTDQ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.86
Rot. Bonds6

About 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide

1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide (PubChem CID 86937122) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide
PubChem CID86937122
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NCc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-20(16(2)25(23-15)21(3,4)5)29(27,28)22-13-17-8-10-18(11-9-17)14-24-12-6-7-19(24)26/h8-11,22H,6-7,12-14H2,1-5H3
InChIKeyLAOOQFZDPZHTDQ-UHFFFAOYSA-N
XLogP2.86
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 53278552
1-[[4-[(diethylsulfamoylamino)methyl]phenyl]methyl]-2-oxopyrrolidine
CID 87033069
1-[[4-[[[ethyl(methyl)sulfamoyl]amino]methyl]phenyl]methyl]-2-oxopyrrolidine
CID 96568139
4-methoxy-3-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 99580883
1-[[4-[[(5,6-dimethylpyridazin-3-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133490165
2,4,6-trimethyl-N-[[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide
CID 24656982
1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934858
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110917873
1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
CID 86934861
1-tert-butyl-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrazole-4-sulfonamide
CID 86937141
2-amino-2-methyl-N-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanamide;hydrochloride
CID 119285117
1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 86937126

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide (CID 86937122) is 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NCc1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide?
The InChIKey is LAOOQFZDPZHTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-20(16(2)25(23-15)21(3,4)5)29(27,28)22-13-17-8-10-18(11-9-17)14-24-12-6-7-19(24)26/h8-11,22H,6-7,12-14H2,1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide?
1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide has a molecular weight of 418.56 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 86937122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).