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

C21H21Cl2N3O3S2 — CID 53308144

IUPAC4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(Cl)cc1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C21H21Cl2N3O3S2/c22-16-6-4-15(5-7-16)14-25-31(27,28)20-13-19(23)21(30-20)29-18-3-1-2-17(12-18)26-10-8-24-9-11-26/h1-7,12-13,24-25H,8-11,14H2
InChIKeyXDXADVDZZWWNRR-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.74
Rot. Bonds7

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

4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (PubChem CID 53308144) has the molecular formula C21H21Cl2N3O3S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
PubChem CID53308144
Molecular FormulaC21H21Cl2N3O3S2
Molecular Weight498.46 g/mol
Exact Mass497.04
IUPAC Name4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(Cl)cc1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C21H21Cl2N3O3S2/c22-16-6-4-15(5-7-16)14-25-31(27,28)20-13-19(23)21(30-20)29-18-3-1-2-17(12-18)26-10-8-24-9-11-26/h1-7,12-13,24-25H,8-11,14H2
InChIKeyXDXADVDZZWWNRR-UHFFFAOYSA-N
XLogP4.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The IUPAC name of 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (CID 53308144) is 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The canonical SMILES for 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is O=S(=O)(NCc1ccc(Cl)cc1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1.
What is the InChIKey of 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The InChIKey is XDXADVDZZWWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S2/c22-16-6-4-15(5-7-16)14-25-31(27,28)20-13-19(23)21(30-20)29-18-3-1-2-17(12-18)26-10-8-24-9-11-26/h1-7,12-13,24-25H,8-11,14H2.
What are the key properties of 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide has a molecular weight of 498.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chlorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is sourced from PubChem (CID 53308144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).