2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone

C21H25ClN4O4S2 — CID 169423208

IUPAC2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C21H25ClN4O4S2/c22-14-20(27)25-11-12-26(32(29,30)18-6-13-31-16-18)19(15-25)21(28)24-9-7-23(8-10-24)17-4-2-1-3-5-17/h1-6,13,16,19H,7-12,14-15H2/t19-/m0/s1
InChIKeyPTAVKYOULYYGPZ-IBGZPJMESA-N
MW497.04 g/mol
LogP1.54
Rot. Bonds5

About 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone

2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone (PubChem CID 169423208) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone
PubChem CID169423208
Molecular FormulaC21H25ClN4O4S2
Molecular Weight497.04 g/mol
Exact Mass496.10
IUPAC Name2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C21H25ClN4O4S2/c22-14-20(27)25-11-12-26(32(29,30)18-6-13-31-16-18)19(15-25)21(28)24-9-7-23(8-10-24)17-4-2-1-3-5-17/h1-6,13,16,19H,7-12,14-15H2/t19-/m0/s1
InChIKeyPTAVKYOULYYGPZ-IBGZPJMESA-N
XLogP1.54
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423205
(4-Phenylpiperazin-1-yl)(1-(thiophen-2-ylsulfonyl)piperidin-4-yl)methanone
CID 1190372
(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423192
(2R)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423195
(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423202
N-(4-sulfamoylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2526433
(1,1-Dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone
CID 118013368
(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423200
N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 7359926
N1-phenyl-N2-(2-(1-(thiophen-2-ylsulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 16829767
(4-Phenylpiperazin-1-yl)[1-(thiophen-2-ylsulfonyl)piperidin-3-yl]methanone
CID 16000964
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 4249831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone (CID 169423208) is 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone is O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone?
The InChIKey is PTAVKYOULYYGPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN4O4S2/c22-14-20(27)25-11-12-26(32(29,30)18-6-13-31-16-18)19(15-25)21(28)24-9-7-23(8-10-24)17-4-2-1-3-5-17/h1-6,13,16,19H,7-12,14-15H2/t19-/m0/s1.
What are the key properties of 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone?
2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone has a molecular weight of 497.04 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 169423208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).