N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

C25H41NO3S — CID 622480

IUPACN-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC2C3CCC(C)(C2O)C3(C)C)c(C(C)C)c1
InChIInChI=1S/C25H41NO3S/c1-14(2)17-12-18(15(3)4)22(19(13-17)16(5)6)30(28,29)26-21-20-10-11-25(9,23(21)27)24(20,7)8/h12-16,20-21,23,26-27H,10-11H2,1-9H3
InChIKeyWFSJPHJKHNPFHB-UHFFFAOYSA-N
MW435.67 g/mol
LogP5.52
Rot. Bonds6

About N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 622480) has the molecular formula C25H41NO3S and a molecular weight of 435.67 g/mol. Its IUPAC name is N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID622480
Molecular FormulaC25H41NO3S
Molecular Weight435.67 g/mol
Exact Mass435.28
IUPAC NameN-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC2C3CCC(C)(C2O)C3(C)C)c(C(C)C)c1
InChIInChI=1S/C25H41NO3S/c1-14(2)17-12-18(15(3)4)22(19(13-17)16(5)6)30(28,29)26-21-20-10-11-25(9,23(21)27)24(20,7)8/h12-16,20-21,23,26-27H,10-11H2,1-9H3
InChIKeyWFSJPHJKHNPFHB-UHFFFAOYSA-N
XLogP5.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 622480) is N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NC2C3CCC(C)(C2O)C3(C)C)c(C(C)C)c1.
What is the InChIKey of N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is WFSJPHJKHNPFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3S/c1-14(2)17-12-18(15(3)4)22(19(13-17)16(5)6)30(28,29)26-21-20-10-11-25(9,23(21)27)24(20,7)8/h12-16,20-21,23,26-27H,10-11H2,1-9H3.
What are the key properties of N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 435.67 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 622480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).