1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

C16H20N4O4S — CID 72878411

IUPAC1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESCN(Cc1noc2c1CCCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H20N4O4S/c1-20(10-14-13-7-2-3-8-15(13)24-19-14)16(21)18-11-5-4-6-12(9-11)25(17,22)23/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,21)(H2,17,22,23)
InChIKeyBLIHFLMBDUMLAS-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.86
Rot. Bonds4

About 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (PubChem CID 72878411) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
PubChem CID72878411
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESCN(Cc1noc2c1CCCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H20N4O4S/c1-20(10-14-13-7-2-3-8-15(13)24-19-14)16(21)18-11-5-4-6-12(9-11)25(17,22)23/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,21)(H2,17,22,23)
InChIKeyBLIHFLMBDUMLAS-UHFFFAOYSA-N
XLogP1.86
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
CID 72887338
1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 38218632
3-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
CID 126443872
1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea
CID 97271790
1-methyl-1-(2-phenoxyethyl)-3-(3-sulfamoylphenyl)urea
CID 38147908
4-methyl-N-(3-sulfamoylphenyl)-1,2-oxazole-5-carboxamide
CID 66335294
N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254512
4-(aminomethyl)-N-(3-sulfamoylphenyl)benzamide
CID 29030560
(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 9274937
(2R)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 9274940
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(3-sulfamoylphenyl)acetamide
CID 8905201
2-(propan-2-ylamino)-N-(3-sulfamoylphenyl)acetamide
CID 60641008

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (CID 72878411) is 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is CN(Cc1noc2c1CCCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The InChIKey is BLIHFLMBDUMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-20(10-14-13-7-2-3-8-15(13)24-19-14)16(21)18-11-5-4-6-12(9-11)25(17,22)23/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,21)(H2,17,22,23).
What are the key properties of 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea has a molecular weight of 364.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is sourced from PubChem (CID 72878411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).