4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide

C22H24ClN3O3S2 — CID 53385820

IUPAC4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)c1
InChIInChI=1S/C22H24ClN3O3S2/c1-16-4-2-5-17(12-16)15-25-31(27,28)21-14-20(23)22(30-21)29-19-7-3-6-18(13-19)26-10-8-24-9-11-26/h2-7,12-14,24-25H,8-11,15H2,1H3
InChIKeyGSPUNZUSWDKXKO-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.39
Rot. Bonds7

About 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide

4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (PubChem CID 53385820) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
PubChem CID53385820
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)c1
InChIInChI=1S/C22H24ClN3O3S2/c1-16-4-2-5-17(12-16)15-25-31(27,28)21-14-20(23)22(30-21)29-19-7-3-6-18(13-19)26-10-8-24-9-11-26/h2-7,12-14,24-25H,8-11,15H2,1H3
InChIKeyGSPUNZUSWDKXKO-UHFFFAOYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The IUPAC name of 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (CID 53385820) is 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is Cc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)c1.
What is the InChIKey of 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The InChIKey is GSPUNZUSWDKXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-16-4-2-5-17(12-16)15-25-31(27,28)21-14-20(23)22(30-21)29-19-7-3-6-18(13-19)26-10-8-24-9-11-26/h2-7,12-14,24-25H,8-11,15H2,1H3.
What are the key properties of 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide has a molecular weight of 478.04 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-methylphenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is sourced from PubChem (CID 53385820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).