1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea

C21H19N5O4S — CID 166321272

IUPAC1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(CNS(=O)(=O)c3cccc4nonc34)c2)c1
InChIInChI=1S/C21H19N5O4S/c1-14-5-2-7-16(11-14)23-21(27)24-17-8-3-6-15(12-17)13-22-31(28,29)19-10-4-9-18-20(19)26-30-25-18/h2-12,22H,13H2,1H3,(H2,23,24,27)
InChIKeyANLRVUBTXVHHKQ-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.65
Rot. Bonds6

About 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea

1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 166321272) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea
PubChem CID166321272
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(CNS(=O)(=O)c3cccc4nonc34)c2)c1
InChIInChI=1S/C21H19N5O4S/c1-14-5-2-7-16(11-14)23-21(27)24-17-8-3-6-15(12-17)13-22-31(28,29)19-10-4-9-18-20(19)26-30-25-18/h2-12,22H,13H2,1H3,(H2,23,24,27)
InChIKeyANLRVUBTXVHHKQ-UHFFFAOYSA-N
XLogP3.65
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22203272
N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22206214
N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 19680703
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
CID 4249631
N-(3-methylphenyl)-3-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109064583
dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate
CID 4243798
N-(4-acetylphenyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanamide
CID 3239240
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-methylphenyl)propanamide
CID 3235802
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
CID 4105183

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea (CID 166321272) is 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(CNS(=O)(=O)c3cccc4nonc34)c2)c1.
What is the InChIKey of 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is ANLRVUBTXVHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-14-5-2-7-16(11-14)23-21(27)24-17-8-3-6-15(12-17)13-22-31(28,29)19-10-4-9-18-20(19)26-30-25-18/h2-12,22H,13H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea?
1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 437.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,1,3-benzoxadiazol-4-ylsulfonylamino)methyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 166321272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).