2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide

C26H28Cl2N4O3S — CID 58116249

IUPAC2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
SMILESCN(CCC(=O)Cc1ccc(N2CCN(c3ccncc3)CC2)cc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H28Cl2N4O3S/c1-30(36(34,35)25-4-2-3-24(27)26(25)28)14-11-23(33)19-20-5-7-21(8-6-20)31-15-17-32(18-16-31)22-9-12-29-13-10-22/h2-10,12-13H,11,14-19H2,1H3
InChIKeyDTCUHWLMWSLPLB-UHFFFAOYSA-N
MW547.51 g/mol
LogP4.54
Rot. Bonds9

About 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide

2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide (PubChem CID 58116249) has the molecular formula C26H28Cl2N4O3S and a molecular weight of 547.51 g/mol. Its IUPAC name is 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
PubChem CID58116249
Molecular FormulaC26H28Cl2N4O3S
Molecular Weight547.51 g/mol
Exact Mass546.13
IUPAC Name2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
SMILESCN(CCC(=O)Cc1ccc(N2CCN(c3ccncc3)CC2)cc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H28Cl2N4O3S/c1-30(36(34,35)25-4-2-3-24(27)26(25)28)14-11-23(33)19-20-5-7-21(8-6-20)31-15-17-32(18-16-31)22-9-12-29-13-10-22/h2-10,12-13H,11,14-19H2,1H3
InChIKeyDTCUHWLMWSLPLB-UHFFFAOYSA-N
XLogP4.54
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide (CID 58116249) is 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide is CN(CCC(=O)Cc1ccc(N2CCN(c3ccncc3)CC2)cc1)S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The InChIKey is DTCUHWLMWSLPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3S/c1-30(36(34,35)25-4-2-3-24(27)26(25)28)14-11-23(33)19-20-5-7-21(8-6-20)31-15-17-32(18-16-31)22-9-12-29-13-10-22/h2-10,12-13H,11,14-19H2,1H3.
What are the key properties of 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide has a molecular weight of 547.51 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide is sourced from PubChem (CID 58116249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).