N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

C19H21Cl2N3O4S2 — CID 30485343

IUPACN-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccsc1
InChIInChI=1S/C19H21Cl2N3O4S2/c20-15-3-4-16(21)17(12-15)30(27,28)24-9-7-23(8-10-24)18(25)2-1-6-22-19(26)14-5-11-29-13-14/h3-5,11-13H,1-2,6-10H2,(H,22,26)
InChIKeyRQWNYRLKZJHJMM-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.10
Rot. Bonds7

About N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 30485343) has the molecular formula C19H21Cl2N3O4S2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID30485343
Molecular FormulaC19H21Cl2N3O4S2
Molecular Weight490.43 g/mol
Exact Mass489.04
IUPAC NameN-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccsc1
InChIInChI=1S/C19H21Cl2N3O4S2/c20-15-3-4-16(21)17(12-15)30(27,28)24-9-7-23(8-10-24)18(25)2-1-6-22-19(26)14-5-11-29-13-14/h3-5,11-13H,1-2,6-10H2,(H,22,26)
InChIKeyRQWNYRLKZJHJMM-UHFFFAOYSA-N
XLogP3.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
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N-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
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N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
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N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 119402669
N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
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4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-pentylbenzamide
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N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 35429839
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691
N-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 55702024
4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (CID 30485343) is N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is O=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccsc1.
What is the InChIKey of N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is RQWNYRLKZJHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S2/c20-15-3-4-16(21)17(12-15)30(27,28)24-9-7-23(8-10-24)18(25)2-1-6-22-19(26)14-5-11-29-13-14/h3-5,11-13H,1-2,6-10H2,(H,22,26).
What are the key properties of N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 490.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 30485343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).