N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide

C23H28N4O4S — CID 90619125

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H28N4O4S/c1-3-26(4-2)32(29,30)19-13-11-17(12-14-19)22(28)24-16-18-8-7-15-27(18)23-25-20-9-5-6-10-21(20)31-23/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3,(H,24,28)
InChIKeyPAWZMKOIIZOZCF-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.26
Rot. Bonds8

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide (PubChem CID 90619125) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide
PubChem CID90619125
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H28N4O4S/c1-3-26(4-2)32(29,30)19-13-11-17(12-14-19)22(28)24-16-18-8-7-15-27(18)23-25-20-9-5-6-10-21(20)31-23/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3,(H,24,28)
InChIKeyPAWZMKOIIZOZCF-UHFFFAOYSA-N
XLogP3.26
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
CID 90619044
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
CID 90619120
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-diethoxybenzamide
CID 90619088
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide
CID 90618958
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-thiophen-3-ylbenzamide
CID 90618959
4-(diethylsulfamoyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 8839766
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 99874520
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 99874511
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
CID 90618979

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide (CID 90619125) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide?
The InChIKey is PAWZMKOIIZOZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-3-26(4-2)32(29,30)19-13-11-17(12-14-19)22(28)24-16-18-8-7-15-27(18)23-25-20-9-5-6-10-21(20)31-23/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3,(H,24,28).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide has a molecular weight of 456.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 90619125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).