N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

C22H23ClN2O5S2 — CID 18931256

IUPACN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCOc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H23ClN2O5S2/c1-29-19-14-20(30-2)17(13-15(19)18(26)8-3-5-11-23)25-32(27,28)22-10-9-21(31-22)16-7-4-6-12-24-16/h4,6-7,9-10,12-14,25H,3,5,8,11H2,1-2H3
InChIKeyFZLNPAQHXMBMCS-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.22
Rot. Bonds11

About N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 18931256) has the molecular formula C22H23ClN2O5S2 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID18931256
Molecular FormulaC22H23ClN2O5S2
Molecular Weight495.02 g/mol
Exact Mass494.07
IUPAC NameN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCOc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H23ClN2O5S2/c1-29-19-14-20(30-2)17(13-15(19)18(26)8-3-5-11-23)25-32(27,28)22-10-9-21(31-22)16-7-4-6-12-24-16/h4,6-7,9-10,12-14,25H,3,5,8,11H2,1-2H3
InChIKeyFZLNPAQHXMBMCS-UHFFFAOYSA-N
XLogP5.22
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 18931256) is N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is COc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is FZLNPAQHXMBMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S2/c1-29-19-14-20(30-2)17(13-15(19)18(26)8-3-5-11-23)25-32(27,28)22-10-9-21(31-22)16-7-4-6-12-24-16/h4,6-7,9-10,12-14,25H,3,5,8,11H2,1-2H3.
What are the key properties of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 495.02 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 18931256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).