N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide

C21H19ClFN3O2S2 — CID 2446910

IUPACN-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H19ClFN3O2S2/c22-19-14-17(6-8-20(19)23)24-21(29)25-9-11-26(12-10-25)30(27,28)18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14H,9-12H2,(H,24,29)
InChIKeyWLIPRXHZDQOVQS-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.34
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide (PubChem CID 2446910) has the molecular formula C21H19ClFN3O2S2 and a molecular weight of 463.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
PubChem CID2446910
Molecular FormulaC21H19ClFN3O2S2
Molecular Weight463.99 g/mol
Exact Mass463.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H19ClFN3O2S2/c22-19-14-17(6-8-20(19)23)24-21(29)25-9-11-26(12-10-25)30(27,28)18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14H,9-12H2,(H,24,29)
InChIKeyWLIPRXHZDQOVQS-UHFFFAOYSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42635387
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride
CID 57391623
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide;hydrochloride
CID 57394662
7-(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)ureido)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 11519652
7-(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)ureido)-N,N-dimethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 11664134
N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2446118
N-(2-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2477200
1-(3,4-Dichlorophenyl)-4-(naphthalen-2-ylsulfonyl)piperazine
CID 1277334
N~1~-(3-chloro-4-fluorophenyl)-N~2~-ethyl-N~2~-(2-naphthylsulfonyl)glycinamide
CID 1243544
N-(3-chloro-4-fluorophenyl)-N~2~-methyl-N~2~-(naphthalen-2-ylsulfonyl)glycinamide
CID 1285660
N-(3-chloro-4-fluorophenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 25681357
1-(5-chloro-2-methylphenyl)-3-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}thiourea
CID 25237658

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide (CID 2446910) is N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
The InChIKey is WLIPRXHZDQOVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S2/c22-19-14-17(6-8-20(19)23)24-21(29)25-9-11-26(12-10-25)30(27,28)18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14H,9-12H2,(H,24,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide has a molecular weight of 463.99 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2446910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).