4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H23ClN4O3S — CID 24504608

IUPAC4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H23ClN4O3S/c1-25(15-17-14-24-27(16-17)19-7-3-2-4-8-19)22(28)18-9-10-20(23)21(13-18)31(29,30)26-11-5-6-12-26/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3
InChIKeySKWYMHZIYBOBBY-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.58
Rot. Bonds6

About 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 24504608) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID24504608
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H23ClN4O3S/c1-25(15-17-14-24-27(16-17)19-7-3-2-4-8-19)22(28)18-9-10-20(23)21(13-18)31(29,30)26-11-5-6-12-26/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3
InChIKeySKWYMHZIYBOBBY-UHFFFAOYSA-N
XLogP3.58
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 17497833
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 47044975
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
2-chloro-N-methyl-5-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 78820035
4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9226980
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
N-methyl-4-(methylsulfonylmethyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950882
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
3-[(3-chlorophenyl)sulfamoyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24504607
3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide
CID 8950479

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 24504608) is 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SKWYMHZIYBOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-25(15-17-14-24-27(16-17)19-7-3-2-4-8-19)22(28)18-9-10-20(23)21(13-18)31(29,30)26-11-5-6-12-26/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3.
What are the key properties of 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 458.97 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 24504608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).