N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide

C27H35ClN2O2S — CID 71583610

IUPACN-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-3-29(4-2)25-9-5-20(6-10-25)19-30(33(31,32)26-11-7-24(28)8-12-26)27-16-21-13-22(17-27)15-23(14-21)18-27/h5-12,21-23H,3-4,13-19H2,1-2H3
InChIKeyQVGAPTFMIRGGIO-UHFFFAOYSA-N
MW487.11 g/mol
LogP6.35
Rot. Bonds8

About N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide

N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide (PubChem CID 71583610) has the molecular formula C27H35ClN2O2S and a molecular weight of 487.11 g/mol. Its IUPAC name is N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
PubChem CID71583610
Molecular FormulaC27H35ClN2O2S
Molecular Weight487.11 g/mol
Exact Mass486.21
IUPAC NameN-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-3-29(4-2)25-9-5-20(6-10-25)19-30(33(31,32)26-11-7-24(28)8-12-26)27-16-21-13-22(17-27)15-23(14-21)18-27/h5-12,21-23H,3-4,13-19H2,1-2H3
InChIKeyQVGAPTFMIRGGIO-UHFFFAOYSA-N
XLogP6.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.11
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide (CID 71583610) is N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide is CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
The InChIKey is QVGAPTFMIRGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O2S/c1-3-29(4-2)25-9-5-20(6-10-25)19-30(33(31,32)26-11-7-24(28)8-12-26)27-16-21-13-22(17-27)15-23(14-21)18-27/h5-12,21-23H,3-4,13-19H2,1-2H3.
What are the key properties of N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide has a molecular weight of 487.11 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 71583610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).