1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea

C23H30N4O3S — CID 157413578

IUPAC1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea
SMILESCc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3cnn(C)c3c2)c(C(C)C)c1
InChIInChI=1S/C23H30N4O3S/c1-14(2)19-9-16(5)10-20(15(3)4)22(19)25-23(28)26-31(29,30)13-17-7-8-18-12-24-27(6)21(18)11-17/h7-12,14-15H,13H2,1-6H3,(H2,25,26,28)
InChIKeyBSJJEKOBDOGGJE-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.78
Rot. Bonds6

About 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea

1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea (PubChem CID 157413578) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea.

Molecular Properties

Compound Name1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea
PubChem CID157413578
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea
SMILESCc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3cnn(C)c3c2)c(C(C)C)c1
InChIInChI=1S/C23H30N4O3S/c1-14(2)19-9-16(5)10-20(15(3)4)22(19)25-23(28)26-31(29,30)13-17-7-8-18-12-24-27(6)21(18)11-17/h7-12,14-15H,13H2,1-6H3,(H2,25,26,28)
InChIKeyBSJJEKOBDOGGJE-UHFFFAOYSA-N
XLogP4.78
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea?
The IUPAC name of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea (CID 157413578) is 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea.
What is the SMILES notation for 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea?
The canonical SMILES for 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea is Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)Cc2ccc3cnn(C)c3c2)c(C(C)C)c1.
What is the InChIKey of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea?
The InChIKey is BSJJEKOBDOGGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-14(2)19-9-16(5)10-20(15(3)4)22(19)25-23(28)26-31(29,30)13-17-7-8-18-12-24-27(6)21(18)11-17/h7-12,14-15H,13H2,1-6H3,(H2,25,26,28).
What are the key properties of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea?
1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea has a molecular weight of 442.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea is sourced from PubChem (CID 157413578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).