N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

C19H22ClN3O4S2 — CID 30485429

IUPACN-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccsc1
InChIInChI=1S/C19H22ClN3O4S2/c20-16-3-1-4-17(13-16)29(26,27)23-10-8-22(9-11-23)18(24)5-2-7-21-19(25)15-6-12-28-14-15/h1,3-4,6,12-14H,2,5,7-11H2,(H,21,25)
InChIKeyINLAKWBLDNRZJN-UHFFFAOYSA-N
MW455.99 g/mol
LogP2.44
Rot. Bonds7

About N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 30485429) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID30485429
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC NameN-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccsc1
InChIInChI=1S/C19H22ClN3O4S2/c20-16-3-1-4-17(13-16)29(26,27)23-10-8-22(9-11-23)18(24)5-2-7-21-19(25)15-6-12-28-14-15/h1,3-4,6,12-14H,2,5,7-11H2,(H,21,25)
InChIKeyINLAKWBLDNRZJN-UHFFFAOYSA-N
XLogP2.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.44
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-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 30485343
[5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-oxopentyl]urea
CID 9327013
N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 46413247
N-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 24680213
5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520724
4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 17427990
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422603
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 9086296
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119678902
N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 119402669
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 26204806

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (CID 30485429) is N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is O=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccsc1.
What is the InChIKey of N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is INLAKWBLDNRZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c20-16-3-1-4-17(13-16)29(26,27)23-10-8-22(9-11-23)18(24)5-2-7-21-19(25)15-6-12-28-14-15/h1,3-4,6,12-14H,2,5,7-11H2,(H,21,25).
What are the key properties of N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 30485429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).