2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide

C20H28N2O3S2 — CID 8513727

IUPAC2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H28N2O3S2/c1-13(17-2-4-18(5-3-17)27(21,24)25)22-19(23)12-26-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16H,6-12H2,1H3,(H,22,23)(H2,21,24,25)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyPMLZRLFKXZRLFN-IVKJLDKCSA-N
MW408.59 g/mol
LogP3.21
Rot. Bonds6

About 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide

2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 8513727) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID8513727
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC Name2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H28N2O3S2/c1-13(17-2-4-18(5-3-17)27(21,24)25)22-19(23)12-26-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16H,6-12H2,1H3,(H,22,23)(H2,21,24,25)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyPMLZRLFKXZRLFN-IVKJLDKCSA-N
XLogP3.21
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantylsulfanyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 8513505
2-(1-adamantylsulfanyl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8513527
2-phenylsulfanyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 2572446
2-(4-methylphenyl)sulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146576
3-amino-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43702371
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 9373222
3-cyclopentyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
CID 8895164
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146585
2-(2,4-difluorophenyl)sulfanyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8633334
2-(2,4-difluorophenyl)sulfanyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8633335
2-(4-ethoxyphenyl)sulfanyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41095805
3,3-diphenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 4793818

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide (CID 8513727) is 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide is C[C@H](NC(=O)CSC12CC3CC(CC(C3)C1)C2)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is PMLZRLFKXZRLFN-IVKJLDKCSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-13(17-2-4-18(5-3-17)27(21,24)25)22-19(23)12-26-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16H,6-12H2,1H3,(H,22,23)(H2,21,24,25)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide?
2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 408.59 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 8513727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).