4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide

C20H27N3O3S2 — CID 18558133

IUPAC4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-14(24)16-4-6-18(7-5-16)28(25,26)23-10-8-22(9-11-23)20(27)21-19-13-15-2-3-17(19)12-15/h4-7,15,17,19H,2-3,8-13H2,1H3,(H,21,27)/t15-,17-,19-/m1/s1
InChIKeyYOGOWRXUTAJWOP-SZVBFZGTSA-N
MW421.59 g/mol
LogP2.26
Rot. Bonds4

About 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide

4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (PubChem CID 18558133) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
PubChem CID18558133
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-14(24)16-4-6-18(7-5-16)28(25,26)23-10-8-22(9-11-23)20(27)21-19-13-15-2-3-17(19)12-15/h4-7,15,17,19H,2-3,8-13H2,1H3,(H,21,27)/t15-,17-,19-/m1/s1
InChIKeyYOGOWRXUTAJWOP-SZVBFZGTSA-N
XLogP2.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
CID 8677216
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 11919346
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 50904952
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
1-(4-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 43008993
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231
4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745015

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (CID 18558133) is 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The InChIKey is YOGOWRXUTAJWOP-SZVBFZGTSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14(24)16-4-6-18(7-5-16)28(25,26)23-10-8-22(9-11-23)20(27)21-19-13-15-2-3-17(19)12-15/h4-7,15,17,19H,2-3,8-13H2,1H3,(H,21,27)/t15-,17-,19-/m1/s1.
What are the key properties of 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide has a molecular weight of 421.59 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is sourced from PubChem (CID 18558133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).