1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea

C22H28N4O3S — CID 157418145

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea
SMILESCc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1
InChIInChI=1S/C22H28N4O3S/c1-13(2)17-7-6-8-18(14(3)4)21(17)25-22(27)26-30(28,29)12-16-9-10-19-20(11-16)24-15(5)23-19/h6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27)
InChIKeyGNUAVAZRAGHQJP-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.77
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea (PubChem CID 157418145) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea
PubChem CID157418145
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea
SMILESCc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1
InChIInChI=1S/C22H28N4O3S/c1-13(2)17-7-6-8-18(14(3)4)21(17)25-22(27)26-30(28,29)12-16-9-10-19-20(11-16)24-15(5)23-19/h6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27)
InChIKeyGNUAVAZRAGHQJP-UHFFFAOYSA-N
XLogP4.77
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea
CID 158098271
1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[(2,3-dimethylbenzimidazol-5-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea;bis(1-[(2-methyl-3H-benzimidazol-5-yl)sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
CID 157418143
1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea
CID 157413578
1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 137404390
1-(4-fluorophenyl)-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]methanesulfonamide
CID 110791557
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
1-(2,4-dimethylpyrimidin-5-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 155076568
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402994
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
N-[2-(hydroxymethyl)-3-methylbutyl]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 131929944

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea (CID 157418145) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea is Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[nH]1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea?
The InChIKey is GNUAVAZRAGHQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-13(2)17-7-6-8-18(14(3)4)21(17)25-22(27)26-30(28,29)12-16-9-10-19-20(11-16)24-15(5)23-19/h6-11,13-14H,12H2,1-5H3,(H,23,24)(H2,25,26,27).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea has a molecular weight of 428.56 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-3H-benzimidazol-5-yl)methylsulfonyl]urea is sourced from PubChem (CID 157418145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).