2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide

C22H29ClN4O4S — CID 166388677

IUPAC2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide
SMILESCC(=O)N1CC(Nc2ncc(Cl)cc2S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H29ClN4O4S/c1-15(28)27-13-18(14-27)26-21-20(11-17(23)12-24-21)32(29,30)25-9-10-31-19-7-5-16(6-8-19)22(2,3)4/h5-8,11-12,18,25H,9-10,13-14H2,1-4H3,(H,24,26)
InChIKeyYSUYCRBDYCUHRS-UHFFFAOYSA-N
MW481.02 g/mol
LogP3.03
Rot. Bonds8

About 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide

2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide (PubChem CID 166388677) has the molecular formula C22H29ClN4O4S and a molecular weight of 481.02 g/mol. Its IUPAC name is 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide
PubChem CID166388677
Molecular FormulaC22H29ClN4O4S
Molecular Weight481.02 g/mol
Exact Mass480.16
IUPAC Name2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide
SMILESCC(=O)N1CC(Nc2ncc(Cl)cc2S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H29ClN4O4S/c1-15(28)27-13-18(14-27)26-21-20(11-17(23)12-24-21)32(29,30)25-9-10-31-19-7-5-16(6-8-19)22(2,3)4/h5-8,11-12,18,25H,9-10,13-14H2,1-4H3,(H,24,26)
InChIKeyYSUYCRBDYCUHRS-UHFFFAOYSA-N
XLogP3.03
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide?
The IUPAC name of 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide (CID 166388677) is 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide.
What is the SMILES notation for 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide?
The canonical SMILES for 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide is CC(=O)N1CC(Nc2ncc(Cl)cc2S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide?
The InChIKey is YSUYCRBDYCUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4S/c1-15(28)27-13-18(14-27)26-21-20(11-17(23)12-24-21)32(29,30)25-9-10-31-19-7-5-16(6-8-19)22(2,3)4/h5-8,11-12,18,25H,9-10,13-14H2,1-4H3,(H,24,26).
What are the key properties of 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide?
2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide has a molecular weight of 481.02 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylazetidin-3-yl)amino]-N-[2-(4-tert-butylphenoxy)ethyl]-5-chloropyridine-3-sulfonamide is sourced from PubChem (CID 166388677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).