N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide

C22H20ClN3O4S — CID 66648190

IUPACN-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide
SMILESO=C(c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1)N1CC(O)C1
InChIInChI=1S/C22H20ClN3O4S/c23-18-8-6-16(7-9-18)13-26(31(29,30)21-5-2-10-24-12-21)19-4-1-3-17(11-19)22(28)25-14-20(27)15-25/h1-12,20,27H,13-15H2
InChIKeyAKRNSWDHTPYDFR-UHFFFAOYSA-N
MW457.94 g/mol
LogP2.95
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide

N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide (PubChem CID 66648190) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide
PubChem CID66648190
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide
SMILESO=C(c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1)N1CC(O)C1
InChIInChI=1S/C22H20ClN3O4S/c23-18-8-6-16(7-9-18)13-26(31(29,30)21-5-2-10-24-12-21)19-4-1-3-17(11-19)22(28)25-14-20(27)15-25/h1-12,20,27H,13-15H2
InChIKeyAKRNSWDHTPYDFR-UHFFFAOYSA-N
XLogP2.95
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide (CID 66648190) is N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide is O=C(c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1)N1CC(O)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide?
The InChIKey is AKRNSWDHTPYDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c23-18-8-6-16(7-9-18)13-26(31(29,30)21-5-2-10-24-12-21)19-4-1-3-17(11-19)22(28)25-14-20(27)15-25/h1-12,20,27H,13-15H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide?
N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide has a molecular weight of 457.94 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66648190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).