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

C21H21ClFN3O3S2 — CID 53307986

IUPAC4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1cccc(F)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C21H21ClFN3O3S2/c22-19-13-20(31(27,28)25-14-15-3-1-4-16(23)11-15)30-21(19)29-18-6-2-5-17(12-18)26-9-7-24-8-10-26/h1-6,11-13,24-25H,7-10,14H2
InChIKeyHQQQBRURCVIDJN-UHFFFAOYSA-N
MW482.00 g/mol
LogP4.22
Rot. Bonds7

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

4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (PubChem CID 53307986) has the molecular formula C21H21ClFN3O3S2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
PubChem CID53307986
Molecular FormulaC21H21ClFN3O3S2
Molecular Weight482.00 g/mol
Exact Mass481.07
IUPAC Name4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1cccc(F)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C21H21ClFN3O3S2/c22-19-13-20(31(27,28)25-14-15-3-1-4-16(23)11-15)30-21(19)29-18-6-2-5-17(12-18)26-9-7-24-8-10-26/h1-6,11-13,24-25H,7-10,14H2
InChIKeyHQQQBRURCVIDJN-UHFFFAOYSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.22
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-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The IUPAC name of 4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (CID 53307986) is 4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is O=S(=O)(NCc1cccc(F)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1.
What is the InChIKey of 4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The InChIKey is HQQQBRURCVIDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S2/c22-19-13-20(31(27,28)25-14-15-3-1-4-16(23)11-15)30-21(19)29-18-6-2-5-17(12-18)26-9-7-24-8-10-26/h1-6,11-13,24-25H,7-10,14H2.
What are the key properties of 4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
4-chloro-N-[(3-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide has a molecular weight of 482.00 g/mol, XLogP of 4.22, 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-fluorophenyl)methyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is sourced from PubChem (CID 53307986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).