1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea

C22H29BrN2O5S — CID 155577891

IUPAC1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea
SMILESCC(C)c1cc(Br)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)CCCC2(C)O
InChIInChI=1S/C22H29BrN2O5S/c1-12(2)15-9-14(23)10-16(13(3)4)20(15)24-21(26)25-31(28,29)19-11-17-18(30-19)7-6-8-22(17,5)27/h9-13,27H,6-8H2,1-5H3,(H2,24,25,26)
InChIKeyMYXJKWJNMDNKIE-UHFFFAOYSA-N
MW513.45 g/mol
LogP5.34
Rot. Bonds5

About 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea

1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea (PubChem CID 155577891) has the molecular formula C22H29BrN2O5S and a molecular weight of 513.45 g/mol. Its IUPAC name is 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea
PubChem CID155577891
Molecular FormulaC22H29BrN2O5S
Molecular Weight513.45 g/mol
Exact Mass512.10
IUPAC Name1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea
SMILESCC(C)c1cc(Br)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)CCCC2(C)O
InChIInChI=1S/C22H29BrN2O5S/c1-12(2)15-9-14(23)10-16(13(3)4)20(15)24-21(26)25-31(28,29)19-11-17-18(30-19)7-6-8-22(17,5)27/h9-13,27H,6-8H2,1-5H3,(H2,24,25,26)
InChIKeyMYXJKWJNMDNKIE-UHFFFAOYSA-N
XLogP5.34
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea?
The IUPAC name of 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea (CID 155577891) is 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea.
What is the SMILES notation for 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea?
The canonical SMILES for 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea is CC(C)c1cc(Br)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)CCCC2(C)O.
What is the InChIKey of 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea?
The InChIKey is MYXJKWJNMDNKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O5S/c1-12(2)15-9-14(23)10-16(13(3)4)20(15)24-21(26)25-31(28,29)19-11-17-18(30-19)7-6-8-22(17,5)27/h9-13,27H,6-8H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea?
1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea has a molecular weight of 513.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea is sourced from PubChem (CID 155577891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).