4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide

C29H28N4O2S2 — CID 3792361

IUPAC4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide
SMILESO=S(=O)(NC1c2cccc3cccc(c23)C1N1CCN(C(=S)Nc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H28N4O2S2/c34-37(35,23-13-5-2-6-14-23)31-27-24-15-7-9-21-10-8-16-25(26(21)24)28(27)32-17-19-33(20-18-32)29(36)30-22-11-3-1-4-12-22/h1-16,27-28,31H,17-20H2,(H,30,36)
InChIKeyKKHYPVVPTANLBR-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.93
Rot. Bonds5

About 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide

4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 3792361) has the molecular formula C29H28N4O2S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide
PubChem CID3792361
Molecular FormulaC29H28N4O2S2
Molecular Weight528.70 g/mol
Exact Mass528.17
IUPAC Name4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide
SMILESO=S(=O)(NC1c2cccc3cccc(c23)C1N1CCN(C(=S)Nc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H28N4O2S2/c34-37(35,23-13-5-2-6-14-23)31-27-24-15-7-9-21-10-8-16-25(26(21)24)28(27)32-17-19-33(20-18-32)29(36)30-22-11-3-1-4-12-22/h1-16,27-28,31H,17-20H2,(H,30,36)
InChIKeyKKHYPVVPTANLBR-UHFFFAOYSA-N
XLogP4.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 28587015
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
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-[(1S,2S)-2-morpholin-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 892430
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
N-[(1R,2R)-2-(diethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7014374
[(1S,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-diethylazanium
CID 7014367

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide (CID 3792361) is 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide is O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCN(C(=S)Nc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is KKHYPVVPTANLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S2/c34-37(35,23-13-5-2-6-14-23)31-27-24-15-7-9-21-10-8-16-25(26(21)24)28(27)32-17-19-33(20-18-32)29(36)30-22-11-3-1-4-12-22/h1-16,27-28,31H,17-20H2,(H,30,36).
What are the key properties of 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide?
4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide has a molecular weight of 528.70 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 3792361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).