N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide

C24H36BrNO2S — CID 69172720

IUPACN-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCCCBr)CC23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C24H36BrNO2S/c1-17-8-18(2)23(19(3)9-17)29(27,28)26(7-5-4-6-25)16-24-13-20-10-21(14-24)12-22(11-20)15-24/h8-9,20-22H,4-7,10-16H2,1-3H3
InChIKeyUYBZWQLDHHHDRP-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.99
Rot. Bonds8

About N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide

N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 69172720) has the molecular formula C24H36BrNO2S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID69172720
Molecular FormulaC24H36BrNO2S
Molecular Weight482.53 g/mol
Exact Mass481.17
IUPAC NameN-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCCCBr)CC23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C24H36BrNO2S/c1-17-8-18(2)23(19(3)9-17)29(27,28)26(7-5-4-6-25)16-24-13-20-10-21(14-24)12-22(11-20)15-24/h8-9,20-22H,4-7,10-16H2,1-3H3
InChIKeyUYBZWQLDHHHDRP-UHFFFAOYSA-N
XLogP5.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide (CID 69172720) is N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCCCBr)CC23CC4CC(CC(C4)C2)C3)c(C)c1.
What is the InChIKey of N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is UYBZWQLDHHHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrNO2S/c1-17-8-18(2)23(19(3)9-17)29(27,28)26(7-5-4-6-25)16-24-13-20-10-21(14-24)12-22(11-20)15-24/h8-9,20-22H,4-7,10-16H2,1-3H3.
What are the key properties of N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide?
N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 482.53 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 69172720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).