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

C19H20N4O4S — CID 90619044

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)cc1
InChIInChI=1S/C19H20N4O4S/c20-28(25,26)15-9-7-13(8-10-15)18(24)21-12-14-4-3-11-23(14)19-22-16-5-1-2-6-17(16)27-19/h1-2,5-10,14H,3-4,11-12H2,(H,21,24)(H2,20,25,26)
InChIKeyWDCFQNPWBXKGCW-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.87
Rot. Bonds5

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

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 90619044) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
PubChem CID90619044
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)cc1
InChIInChI=1S/C19H20N4O4S/c20-28(25,26)15-9-7-13(8-10-15)18(24)21-12-14-4-3-11-23(14)19-22-16-5-1-2-6-17(16)27-19/h1-2,5-10,14H,3-4,11-12H2,(H,21,24)(H2,20,25,26)
InChIKeyWDCFQNPWBXKGCW-UHFFFAOYSA-N
XLogP1.87
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 90619125
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]-4-thiophen-3-ylbenzamide
CID 90618959
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
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 90618963
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 99874520
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
methyl 2-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]acetate
CID 90619298

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide (CID 90619044) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)NCC2CCCN2c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is WDCFQNPWBXKGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c20-28(25,26)15-9-7-13(8-10-15)18(24)21-12-14-4-3-11-23(14)19-22-16-5-1-2-6-17(16)27-19/h1-2,5-10,14H,3-4,11-12H2,(H,21,24)(H2,20,25,26).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 400.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 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-sulfamoylbenzamide is sourced from PubChem (CID 90619044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).