N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide

C27H31N3O3S — CID 45351359

IUPACN-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide
SMILESCC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31N3O3S/c1-19(27-14-21-10-22(15-27)12-23(11-21)16-27)29-26(31)18-30(24-7-3-2-4-8-24)34(32,33)25-9-5-6-20(13-25)17-28/h2-9,13,19,21-23H,10-12,14-16,18H2,1H3,(H,29,31)
InChIKeyMDQVMAHVLLQXTL-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.47
Rot. Bonds7

About N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide

N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide (PubChem CID 45351359) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide
PubChem CID45351359
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide
SMILESCC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31N3O3S/c1-19(27-14-21-10-22(15-27)12-23(11-21)16-27)29-26(31)18-30(24-7-3-2-4-8-24)34(32,33)25-9-5-6-20(13-25)17-28/h2-9,13,19,21-23H,10-12,14-16,18H2,1H3,(H,29,31)
InChIKeyMDQVMAHVLLQXTL-UHFFFAOYSA-N
XLogP4.47
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide
CID 42937091
2-(N-(3-cyanophenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26564864
N-(3-cyanophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 25497895
3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide
CID 95155706
2-[N-(benzenesulfonyl)-3-cyanoanilino]-N-(2-phenylphenyl)acetamide
CID 47013285
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
2-[N-(benzenesulfonyl)-4-methylanilino]-N-propan-2-ylacetamide
CID 2248872
2-[N-(benzenesulfonyl)anilino]-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43891859
2-(N-(4-fluorophenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 4258706
3-cyano-N-ethyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 103223799

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide (CID 45351359) is N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide is CC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide?
The InChIKey is MDQVMAHVLLQXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-19(27-14-21-10-22(15-27)12-23(11-21)16-27)29-26(31)18-30(24-7-3-2-4-8-24)34(32,33)25-9-5-6-20(13-25)17-28/h2-9,13,19,21-23H,10-12,14-16,18H2,1H3,(H,29,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide?
N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide has a molecular weight of 477.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 45351359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).