butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate

C25H25Cl2N3O4S — CID 90994936

IUPACbutyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4S/c1-3-5-12-34-25(31)16-30(35(32,33)18-14-23(26)28-24(27)15-18)17-10-11-22-20(13-17)19-8-6-7-9-21(19)29(22)4-2/h6-11,13-15H,3-5,12,16H2,1-2H3
InChIKeyIQCAUQWRAXJIMP-UHFFFAOYSA-N
MW534.47 g/mol
LogP6.05
Rot. Bonds9

About butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate

butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate (PubChem CID 90994936) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate
PubChem CID90994936
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC Namebutyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4S/c1-3-5-12-34-25(31)16-30(35(32,33)18-14-23(26)28-24(27)15-18)17-10-11-22-20(13-17)19-8-6-7-9-21(19)29(22)4-2/h6-11,13-15H,3-5,12,16H2,1-2H3
InChIKeyIQCAUQWRAXJIMP-UHFFFAOYSA-N
XLogP6.05
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate?
The IUPAC name of butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate (CID 90994936) is butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate.
What is the SMILES notation for butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate?
The canonical SMILES for butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate is CCCCOC(=O)CN(c1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate?
The InChIKey is IQCAUQWRAXJIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-3-5-12-34-25(31)16-30(35(32,33)18-14-23(26)28-24(27)15-18)17-10-11-22-20(13-17)19-8-6-7-9-21(19)29(22)4-2/h6-11,13-15H,3-5,12,16H2,1-2H3.
What are the key properties of butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate?
butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate has a molecular weight of 534.47 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate is sourced from PubChem (CID 90994936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).