1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea

C24H31ClN2O5S — CID 155578114

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2(C)O
InChIInChI=1S/C24H31ClN2O5S/c1-12(2)17-9-16(25)10-18(13(3)4)21(17)26-23(28)27-33(30,31)20-11-19-22(32-20)14-6-7-15(8-14)24(19,5)29/h9-15,29H,6-8H2,1-5H3,(H2,26,27,28)
InChIKeyQQGWHTDSGGYXCX-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.80
Rot. Bonds5

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea (PubChem CID 155578114) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea
PubChem CID155578114
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2(C)O
InChIInChI=1S/C24H31ClN2O5S/c1-12(2)17-9-16(25)10-18(13(3)4)21(17)26-23(28)27-33(30,31)20-11-19-22(32-20)14-6-7-15(8-14)24(19,5)29/h9-15,29H,6-8H2,1-5H3,(H2,26,27,28)
InChIKeyQQGWHTDSGGYXCX-UHFFFAOYSA-N
XLogP5.80
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea (CID 155578114) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2(C)O.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?
The InChIKey is QQGWHTDSGGYXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-12(2)17-9-16(25)10-18(13(3)4)21(17)26-23(28)27-33(30,31)20-11-19-22(32-20)14-6-7-15(8-14)24(19,5)29/h9-15,29H,6-8H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea has a molecular weight of 495.04 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea is sourced from PubChem (CID 155578114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).