1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea

C15H23N3O4S — CID 97271790

IUPAC1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea
SMILESCCN(C[C@@H]1CCCCO1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H23N3O4S/c1-2-18(11-13-7-3-4-9-22-13)15(19)17-12-6-5-8-14(10-12)23(16,20)21/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,17,19)(H2,16,20,21)/t13-/m0/s1
InChIKeySMVMDZMAININEB-ZDUSSCGKSA-N
MW341.43 g/mol
LogP1.76
Rot. Bonds5

About 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea

1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea (PubChem CID 97271790) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea
PubChem CID97271790
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea
SMILESCCN(C[C@@H]1CCCCO1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H23N3O4S/c1-2-18(11-13-7-3-4-9-22-13)15(19)17-12-6-5-8-14(10-12)23(16,20)21/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,17,19)(H2,16,20,21)/t13-/m0/s1
InChIKeySMVMDZMAININEB-ZDUSSCGKSA-N
XLogP1.76
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95314849
5-[[ethyl-[[(2S)-oxan-2-yl]methyl]carbamoyl]amino]-2-methoxy-N-methylbenzamide
CID 126450011
3-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95258983
3-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95258982
1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
CID 131892608
3-(3,5-difluoro-4-methoxyphenyl)-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95258787
ethyl N-[3-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]carbamate
CID 94489762
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-N-(3-sulfamoylphenyl)acetamide
CID 9055285
1-ethyl-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-[[(2S)-oxan-2-yl]methyl]urea
CID 126441863
1-ethyl-1-(oxan-2-ylmethyl)-3-[4-(tetrazol-1-yl)phenyl]urea
CID 72912485

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea?
The IUPAC name of 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea (CID 97271790) is 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea.
What is the SMILES notation for 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea?
The canonical SMILES for 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea is CCN(C[C@@H]1CCCCO1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea?
The InChIKey is SMVMDZMAININEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-2-18(11-13-7-3-4-9-22-13)15(19)17-12-6-5-8-14(10-12)23(16,20)21/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,17,19)(H2,16,20,21)/t13-/m0/s1.
What are the key properties of 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea?
1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 341.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 97271790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).