1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea

C14H21N3O4S — CID 94756092

IUPAC1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea
SMILESC=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@H](C)CO)cc1
InChIInChI=1S/C14H21N3O4S/c1-4-9-17(3)22(20,21)13-7-5-12(6-8-13)16-14(19)15-11(2)10-18/h4-8,11,18H,1,9-10H2,2-3H3,(H2,15,16,19)/t11-/m1/s1
InChIKeyOLQSPMCSSLNULM-LLVKDONJSA-N
MW327.41 g/mol
LogP1.00
Rot. Bonds7

About 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea

1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea (PubChem CID 94756092) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea
PubChem CID94756092
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea
SMILESC=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@H](C)CO)cc1
InChIInChI=1S/C14H21N3O4S/c1-4-9-17(3)22(20,21)13-7-5-12(6-8-13)16-14(19)15-11(2)10-18/h4-8,11,18H,1,9-10H2,2-3H3,(H2,15,16,19)/t11-/m1/s1
InChIKeyOLQSPMCSSLNULM-LLVKDONJSA-N
XLogP1.00
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea
CID 146089010
2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid
CID 122076422
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[methyl(prop-2-enyl)sulfamoyl]anilino]acetamide
CID 60536570
1-(4-butan-2-ylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 11736822
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
1-(4-butan-2-ylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 11149383
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-(1-hydroxypropan-2-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 110929129
4-(dimethylsulfamoyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418837
N-(4-methyl-2-nitrophenyl)-2-[4-[methyl(prop-2-enyl)sulfamoyl]anilino]acetamide
CID 55898534
1-(3,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890307
4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
CID 113466795

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea (CID 94756092) is 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea is C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@H](C)CO)cc1.
What is the InChIKey of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea?
The InChIKey is OLQSPMCSSLNULM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-4-9-17(3)22(20,21)13-7-5-12(6-8-13)16-14(19)15-11(2)10-18/h4-8,11,18H,1,9-10H2,2-3H3,(H2,15,16,19)/t11-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea?
1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea has a molecular weight of 327.41 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 94756092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).