N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide

C24H31BrN2O4S — CID 70185251

IUPACN-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide
SMILESC=CCCNCCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C24H31BrN2O4S/c1-3-4-15-26-16-7-5-6-8-17-31-21-13-14-22(23(18-21)27-32(2,29)30)24(28)19-9-11-20(25)12-10-19/h3,9-14,18,26-27H,1,4-8,15-17H2,2H3
InChIKeyHJSORAGILCQSMO-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.16
Rot. Bonds15

About N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide

N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide (PubChem CID 70185251) has the molecular formula C24H31BrN2O4S and a molecular weight of 523.49 g/mol. Its IUPAC name is N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide
PubChem CID70185251
Molecular FormulaC24H31BrN2O4S
Molecular Weight523.49 g/mol
Exact Mass522.12
IUPAC NameN-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide
SMILESC=CCCNCCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C24H31BrN2O4S/c1-3-4-15-26-16-7-5-6-8-17-31-21-13-14-22(23(18-21)27-32(2,29)30)24(28)19-9-11-20(25)12-10-19/h3,9-14,18,26-27H,1,4-8,15-17H2,2H3
InChIKeyHJSORAGILCQSMO-UHFFFAOYSA-N
XLogP5.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide (CID 70185251) is N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide is C=CCCNCCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide?
The InChIKey is HJSORAGILCQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O4S/c1-3-4-15-26-16-7-5-6-8-17-31-21-13-14-22(23(18-21)27-32(2,29)30)24(28)19-9-11-20(25)12-10-19/h3,9-14,18,26-27H,1,4-8,15-17H2,2H3.
What are the key properties of N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide?
N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide has a molecular weight of 523.49 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromobenzoyl)-5-[6-(but-3-enylamino)hexoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 70185251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).