4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide

C26H28N4O2S2 — CID 28503022

IUPAC4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H28N4O2S2/c1-2-14-27-26(33)30-17-15-29(16-18-30)25-22-13-7-9-19-8-6-12-21(23(19)22)24(25)28-34(31,32)20-10-4-3-5-11-20/h2-13,24-25,28H,1,14-18H2,(H,27,33)/t24-,25+/m0/s1
InChIKeyRNGULWNDVNHGRR-LOSJGSFVSA-N
MW492.67 g/mol
LogP3.59
Rot. Bonds6

About 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide

4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 28503022) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID28503022
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC Name4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H28N4O2S2/c1-2-14-27-26(33)30-17-15-29(16-18-30)25-22-13-7-9-19-8-6-12-21(23(19)22)24(25)28-34(31,32)20-10-4-3-5-11-20/h2-13,24-25,28H,1,14-18H2,(H,27,33)/t24-,25+/m0/s1
InChIKeyRNGULWNDVNHGRR-LOSJGSFVSA-N
XLogP3.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 28587015
4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide
CID 3792361
N-[(1R,2S)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167604
N-[(1R,2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167688
4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1146949
4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 42993067
N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126087
N-[(1R,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126086
ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate
CID 92825903
N-[(1R,2R)-2-(diethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7014374
N-[(1S,2S)-2-morpholin-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 892430
[(1S,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-diethylazanium
CID 7014367

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide (CID 28503022) is 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is RNGULWNDVNHGRR-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-2-14-27-26(33)30-17-15-29(16-18-30)25-22-13-7-9-19-8-6-12-21(23(19)22)24(25)28-34(31,32)20-10-4-3-5-11-20/h2-13,24-25,28H,1,14-18H2,(H,27,33)/t24-,25+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 492.67 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 28503022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).