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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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).