N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H23N3O5S — CID 16867196

IUPACN-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O5S/c1-29-19-8-4-16(5-9-19)21-14-18(24-30-21)15-23-22(26)17-6-10-20(11-7-17)31(27,28)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,26)
InChIKeyDDMDFBIDAFOXDJ-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.06
Rot. Bonds7

About N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16867196) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16867196
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O5S/c1-29-19-8-4-16(5-9-19)21-14-18(24-30-21)15-23-22(26)17-6-10-20(11-7-17)31(27,28)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,26)
InChIKeyDDMDFBIDAFOXDJ-UHFFFAOYSA-N
XLogP3.06
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 16867447
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 47728452
4-methoxy-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866605
4-(diethylsulfamoyl)-N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867195
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680327
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
4-methoxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866986
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682921
N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26845169
4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 56558410

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 16867196) is N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DDMDFBIDAFOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-29-19-8-4-16(5-9-19)21-14-18(24-30-21)15-23-22(26)17-6-10-20(11-7-17)31(27,28)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3,(H,23,26).
What are the key properties of N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 441.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16867196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).