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

C26H27ClN4O2S2 — CID 28587015

IUPAC4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN4O2S2/c1-2-13-28-26(34)31-16-14-30(15-17-31)25-22-8-4-6-18-5-3-7-21(23(18)22)24(25)29-35(32,33)20-11-9-19(27)10-12-20/h2-12,24-25,29H,1,13-17H2,(H,28,34)/t24-,25+/m0/s1
InChIKeyKGGARYKKQPKCEC-LOSJGSFVSA-N
MW527.12 g/mol
LogP4.25
Rot. Bonds6

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

4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 28587015) has the molecular formula C26H27ClN4O2S2 and a molecular weight of 527.12 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID28587015
Molecular FormulaC26H27ClN4O2S2
Molecular Weight527.12 g/mol
Exact Mass526.13
IUPAC Name4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN4O2S2/c1-2-13-28-26(34)31-16-14-30(15-17-31)25-22-8-4-6-18-5-3-7-21(23(18)22)24(25)29-35(32,33)20-11-9-19(27)10-12-20/h2-12,24-25,29H,1,13-17H2,(H,28,34)/t24-,25+/m0/s1
InChIKeyKGGARYKKQPKCEC-LOSJGSFVSA-N
XLogP4.25
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.12
LogP ≤ 54.25
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-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 28503022
4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1146949
ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate
CID 92825903
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-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 42993067
4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 8745410
[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-dimethylazanium
CID 7324622
4-chloro-N-[2-(dimethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2898123
4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 8675773
4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167663
N-[(1S,2S)-2-morpholin-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 892430

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide (CID 28587015) is 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-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)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is KGGARYKKQPKCEC-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H27ClN4O2S2/c1-2-13-28-26(34)31-16-14-30(15-17-31)25-22-8-4-6-18-5-3-7-21(23(18)22)24(25)29-35(32,33)20-11-9-19(27)10-12-20/h2-12,24-25,29H,1,13-17H2,(H,28,34)/t24-,25+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide?
4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 527.12 g/mol, XLogP of 4.25, 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-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 28587015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).