1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea

C13H20N4O3S — CID 95141083

IUPAC1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea
SMILESCN1CCC[C@@H]1CNC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N4O3S/c1-17-8-2-3-11(17)9-15-13(18)16-10-4-6-12(7-5-10)21(14,19)20/h4-7,11H,2-3,8-9H2,1H3,(H2,14,19,20)(H2,15,16,18)/t11-/m1/s1
InChIKeyPHPDYGXDMHPBBA-LLVKDONJSA-N
MW312.39 g/mol
LogP0.55
Rot. Bonds4

About 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea

1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 95141083) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea
PubChem CID95141083
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea
SMILESCN1CCC[C@@H]1CNC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N4O3S/c1-17-8-2-3-11(17)9-15-13(18)16-10-4-6-12(7-5-10)21(14,19)20/h4-7,11H,2-3,8-9H2,1H3,(H2,14,19,20)(H2,15,16,18)/t11-/m1/s1
InChIKeyPHPDYGXDMHPBBA-LLVKDONJSA-N
XLogP0.55
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020904
3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021324
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 94776898
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245
3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097
1-(2-methoxyethoxymethyl)-3-(4-sulfamoylphenyl)urea
CID 108894310
1-(2-oxoethyl)-3-(4-sulfamoylphenyl)urea
CID 146027008
4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
CID 59531825
1-(4-acetylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 60724313
1-[4-(aminomethyl)phenyl]-3-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]urea
CID 95249435

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea (CID 95141083) is 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea is CN1CCC[C@@H]1CNC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is PHPDYGXDMHPBBA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-17-8-2-3-11(17)9-15-13(18)16-10-4-6-12(7-5-10)21(14,19)20/h4-7,11H,2-3,8-9H2,1H3,(H2,14,19,20)(H2,15,16,18)/t11-/m1/s1.
What are the key properties of 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea?
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 312.39 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 95141083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).