2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide

C24H32N2O4S2 — CID 40834655

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@]1(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1
InChIInChI=1S/C24H32N2O4S2/c1-23(6-7-32(29,30)15-23)26-22(28)19-4-2-3-5-20(19)31-14-21(27)25-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18H,6-15H2,1H3,(H,25,27)(H,26,28)/t16?,17?,18?,23-,24?/m0/s1
InChIKeySMPUTPGDNNALCL-YMHSLHOESA-N
MW476.66 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 40834655) has the molecular formula C24H32N2O4S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
PubChem CID40834655
Molecular FormulaC24H32N2O4S2
Molecular Weight476.66 g/mol
Exact Mass476.18
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@]1(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1
InChIInChI=1S/C24H32N2O4S2/c1-23(6-7-32(29,30)15-23)26-22(28)19-4-2-3-5-20(19)31-14-21(27)25-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18H,6-15H2,1H3,(H,25,27)(H,26,28)/t16?,17?,18?,23-,24?/m0/s1
InChIKeySMPUTPGDNNALCL-YMHSLHOESA-N
XLogP3.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide with MolForge

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Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 26198862
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
CID 112760151
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
CID 112817713
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383362

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide (CID 40834655) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide is C[C@]1(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is SMPUTPGDNNALCL-YMHSLHOESA-N. The full InChI is InChI=1S/C24H32N2O4S2/c1-23(6-7-32(29,30)15-23)26-22(28)19-4-2-3-5-20(19)31-14-21(27)25-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18H,6-15H2,1H3,(H,25,27)(H,26,28)/t16?,17?,18?,23-,24?/m0/s1.
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 476.66 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 40834655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).