adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane

C32H41NO2S — CID 160880961

IUPACadamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane
SMILESC1C2CC3CC1CC(C2)C3.CC(=O)NC(CC1=CCc2ccccc21)C(=O)Cc1ccc(C)cc1.S
InChIInChI=1S/C22H23NO2.C10H16.H2S/c1-15-7-9-17(10-8-15)13-22(25)21(23-16(2)24)14-19-12-11-18-5-3-4-6-20(18)19;1-7-2-9-4-8(1)5-10(3-7)6-9;/h3-10,12,21H,11,13-14H2,1-2H3,(H,23,24);7-10H,1-6H2;1H2
InChIKeySNAFCMOZXQHJPY-UHFFFAOYSA-N
MW503.75 g/mol
LogP6.59
Rot. Bonds6

About adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane

adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane (PubChem CID 160880961) has the molecular formula C32H41NO2S and a molecular weight of 503.75 g/mol. Its IUPAC name is adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane.

Molecular Properties

Compound Nameadamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane
PubChem CID160880961
Molecular FormulaC32H41NO2S
Molecular Weight503.75 g/mol
Exact Mass503.29
IUPAC Nameadamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane
SMILESC1C2CC3CC1CC(C2)C3.CC(=O)NC(CC1=CCc2ccccc21)C(=O)Cc1ccc(C)cc1.S
InChIInChI=1S/C22H23NO2.C10H16.H2S/c1-15-7-9-17(10-8-15)13-22(25)21(23-16(2)24)14-19-12-11-18-5-3-4-6-20(18)19;1-7-2-9-4-8(1)5-10(3-7)6-9;/h3-10,12,21H,11,13-14H2,1-2H3,(H,23,24);7-10H,1-6H2;1H2
InChIKeySNAFCMOZXQHJPY-UHFFFAOYSA-N
XLogP6.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane?
The IUPAC name of adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane (CID 160880961) is adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane.
What is the SMILES notation for adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane?
The canonical SMILES for adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane is C1C2CC3CC1CC(C2)C3.CC(=O)NC(CC1=CCc2ccccc21)C(=O)Cc1ccc(C)cc1.S.
What is the InChIKey of adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane?
The InChIKey is SNAFCMOZXQHJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2.C10H16.H2S/c1-15-7-9-17(10-8-15)13-22(25)21(23-16(2)24)14-19-12-11-18-5-3-4-6-20(18)19;1-7-2-9-4-8(1)5-10(3-7)6-9;/h3-10,12,21H,11,13-14H2,1-2H3,(H,23,24);7-10H,1-6H2;1H2.
What are the key properties of adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane?
adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane has a molecular weight of 503.75 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane is sourced from PubChem (CID 160880961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).