N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide

C25H26BrNO4S — CID 4520906

IUPACN-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H26BrNO4S/c26-18-10-13-20(14-11-18)32(29,30)27(25(28)17-6-2-1-3-7-17)19-12-15-24-22(16-19)21-8-4-5-9-23(21)31-24/h10-17H,1-9H2
InChIKeyKDMTYBCORHUMQL-UHFFFAOYSA-N
MW516.46 g/mol
LogP6.38
Rot. Bonds4

About N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide

N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide (PubChem CID 4520906) has the molecular formula C25H26BrNO4S and a molecular weight of 516.46 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide
PubChem CID4520906
Molecular FormulaC25H26BrNO4S
Molecular Weight516.46 g/mol
Exact Mass515.08
IUPAC NameN-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H26BrNO4S/c26-18-10-13-20(14-11-18)32(29,30)27(25(28)17-6-2-1-3-7-17)19-12-15-24-22(16-19)21-8-4-5-9-23(21)31-24/h10-17H,1-9H2
InChIKeyKDMTYBCORHUMQL-UHFFFAOYSA-N
XLogP6.38
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide (CID 4520906) is N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide is O=C(C1CCCCC1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide?
The InChIKey is KDMTYBCORHUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4S/c26-18-10-13-20(14-11-18)32(29,30)27(25(28)17-6-2-1-3-7-17)19-12-15-24-22(16-19)21-8-4-5-9-23(21)31-24/h10-17H,1-9H2.
What are the key properties of N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide?
N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide has a molecular weight of 516.46 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 4520906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).