N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C25H30N4O4S — CID 17400280

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C25H30N4O4S/c1-18-22(19(2)29(27-18)17-20-9-5-4-6-10-20)16-26-25(30)21-11-12-23(33-3)24(15-21)34(31,32)28-13-7-8-14-28/h4-6,9-12,15H,7-8,13-14,16-17H2,1-3H3,(H,26,30)
InChIKeyGVQAVXZYQKKHSX-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.27
Rot. Bonds8

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 17400280) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID17400280
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C25H30N4O4S/c1-18-22(19(2)29(27-18)17-20-9-5-4-6-10-20)16-26-25(30)21-11-12-23(33-3)24(15-21)34(31,32)28-13-7-8-14-28/h4-6,9-12,15H,7-8,13-14,16-17H2,1-3H3,(H,26,30)
InChIKeyGVQAVXZYQKKHSX-UHFFFAOYSA-N
XLogP3.27
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-3-methoxybenzamide
CID 8944138
4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17492372
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261543
3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241498
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 27331227
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
4-methoxy-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46469585

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 17400280) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is GVQAVXZYQKKHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-18-22(19(2)29(27-18)17-20-9-5-4-6-10-20)16-26-25(30)21-11-12-23(33-3)24(15-21)34(31,32)28-13-7-8-14-28/h4-6,9-12,15H,7-8,13-14,16-17H2,1-3H3,(H,26,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 482.61 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17400280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).