5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide

C22H31N3O2S2 — CID 70458036

IUPAC5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide
SMILESCc1ccc(C(O)CCCCN2CCN(c3ccccc3)CC2)cc1S(N)(=O)=S
InChIInChI=1S/C22H31N3O2S2/c1-18-10-11-19(17-22(18)29(23,27)28)21(26)9-5-6-12-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h2-4,7-8,10-11,17,21,26H,5-6,9,12-16H2,1H3,(H2,23,27,28)
InChIKeyZMRCHCCXUROJCO-UHFFFAOYSA-N
MW433.64 g/mol
LogP3.00
Rot. Bonds8

About 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide

5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide (PubChem CID 70458036) has the molecular formula C22H31N3O2S2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide.

Molecular Properties

Compound Name5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide
PubChem CID70458036
Molecular FormulaC22H31N3O2S2
Molecular Weight433.64 g/mol
Exact Mass433.19
IUPAC Name5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide
SMILESCc1ccc(C(O)CCCCN2CCN(c3ccccc3)CC2)cc1S(N)(=O)=S
InChIInChI=1S/C22H31N3O2S2/c1-18-10-11-19(17-22(18)29(23,27)28)21(26)9-5-6-12-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h2-4,7-8,10-11,17,21,26H,5-6,9,12-16H2,1H3,(H2,23,27,28)
InChIKeyZMRCHCCXUROJCO-UHFFFAOYSA-N
XLogP3.00
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 82071149
(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
(2S)-2-amino-3,3-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 119902156
N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide
CID 139880353
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 46426506
6-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 13064851
2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931172
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
5-chloro-2-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267469

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide?
The IUPAC name of 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide (CID 70458036) is 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide.
What is the SMILES notation for 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide?
The canonical SMILES for 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide is Cc1ccc(C(O)CCCCN2CCN(c3ccccc3)CC2)cc1S(N)(=O)=S.
What is the InChIKey of 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide?
The InChIKey is ZMRCHCCXUROJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S2/c1-18-10-11-19(17-22(18)29(23,27)28)21(26)9-5-6-12-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h2-4,7-8,10-11,17,21,26H,5-6,9,12-16H2,1H3,(H2,23,27,28).
What are the key properties of 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide?
5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide has a molecular weight of 433.64 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide is sourced from PubChem (CID 70458036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).