3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea

C19H23N5O3S — CID 119033051

IUPAC3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea
SMILESCC(NC(=O)N(C)c1ccccc1S(=O)(=O)N(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H23N5O3S/c1-13(18-21-14-9-5-6-10-15(14)22-18)20-19(25)24(4)16-11-7-8-12-17(16)28(26,27)23(2)3/h5-13H,1-4H3,(H,20,25)(H,21,22)
InChIKeyQXUTUWHSIJEDQQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.72
Rot. Bonds5

About 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea

3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea (PubChem CID 119033051) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea
PubChem CID119033051
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea
SMILESCC(NC(=O)N(C)c1ccccc1S(=O)(=O)N(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H23N5O3S/c1-13(18-21-14-9-5-6-10-15(14)22-18)20-19(25)24(4)16-11-7-8-12-17(16)28(26,27)23(2)3/h5-13H,1-4H3,(H,20,25)(H,21,22)
InChIKeyQXUTUWHSIJEDQQ-UHFFFAOYSA-N
XLogP2.72
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylsulfonylbenzamide
CID 60620350
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methylsulfonylbenzamide
CID 76879730
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751239
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
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N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
2-amino-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 110460891
3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110011834
N-[1-(1H-benzimidazol-2-yl)ethyl]propane-2-sulfonamide
CID 62669154
propan-2-yl N-[1-(1H-benzimidazol-2-yl)ethyl]carbamate
CID 62668799
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-4-(dimethylamino)quinoline-2-carboxamide
CID 124877575

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea?
The IUPAC name of 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea (CID 119033051) is 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea.
What is the SMILES notation for 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea?
The canonical SMILES for 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea is CC(NC(=O)N(C)c1ccccc1S(=O)(=O)N(C)C)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea?
The InChIKey is QXUTUWHSIJEDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-13(18-21-14-9-5-6-10-15(14)22-18)20-19(25)24(4)16-11-7-8-12-17(16)28(26,27)23(2)3/h5-13H,1-4H3,(H,20,25)(H,21,22).
What are the key properties of 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea?
3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea has a molecular weight of 401.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylsulfamoyl)phenyl]-1-methylurea is sourced from PubChem (CID 119033051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).