N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide

C18H22ClN3O3S2 — CID 3237909

IUPACN-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN3O3S2/c19-15-4-1-5-16(14-15)21-9-11-22(12-10-21)17(23)6-2-8-20-27(24,25)18-7-3-13-26-18/h1,3-5,7,13-14,20H,2,6,8-12H2
InChIKeyVWVDQXBBZPPIDR-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.81
Rot. Bonds7

About N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide (PubChem CID 3237909) has the molecular formula C18H22ClN3O3S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide
PubChem CID3237909
Molecular FormulaC18H22ClN3O3S2
Molecular Weight427.98 g/mol
Exact Mass427.08
IUPAC NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN3O3S2/c19-15-4-1-5-16(14-15)21-9-11-22(12-10-21)17(23)6-2-8-20-27(24,25)18-7-3-13-26-18/h1,3-5,7,13-14,20H,2,6,8-12H2
InChIKeyVWVDQXBBZPPIDR-UHFFFAOYSA-N
XLogP2.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide (CID 3237909) is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide is O=C(CCCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The InChIKey is VWVDQXBBZPPIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c19-15-4-1-5-16(14-15)21-9-11-22(12-10-21)17(23)6-2-8-20-27(24,25)18-7-3-13-26-18/h1,3-5,7,13-14,20H,2,6,8-12H2.
What are the key properties of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide has a molecular weight of 427.98 g/mol, XLogP of 2.81, 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)piperazin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3237909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).