1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea

C13H21N3O5S — CID 95133886

IUPAC1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea
SMILESCOC[C@@H](O)CN(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N3O5S/c1-16(8-11(17)9-21-2)13(18)15-7-10-3-5-12(6-4-10)22(14,19)20/h3-6,11,17H,7-9H2,1-2H3,(H,15,18)(H2,14,19,20)/t11-/m0/s1
InChIKeyATPAPPYRLAAFRA-NSHDSACASA-N
MW331.39 g/mol
LogP-0.52
Rot. Bonds7

About 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea

1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea (PubChem CID 95133886) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea
PubChem CID95133886
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea
SMILESCOC[C@@H](O)CN(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N3O5S/c1-16(8-11(17)9-21-2)13(18)15-7-10-3-5-12(6-4-10)22(14,19)20/h3-6,11,17H,7-9H2,1-2H3,(H,15,18)(H2,14,19,20)/t11-/m0/s1
InChIKeyATPAPPYRLAAFRA-NSHDSACASA-N
XLogP-0.52
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 95133816
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133675
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 62014386
3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133735
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603
1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
CID 95134145
6-(dimethylamino)hexyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 6736715
N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520363
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4162938

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea (CID 95133886) is 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea is COC[C@@H](O)CN(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea?
The InChIKey is ATPAPPYRLAAFRA-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-16(8-11(17)9-21-2)13(18)15-7-10-3-5-12(6-4-10)22(14,19)20/h3-6,11,17H,7-9H2,1-2H3,(H,15,18)(H2,14,19,20)/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea?
1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea has a molecular weight of 331.39 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea is sourced from PubChem (CID 95133886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).