N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide

C22H21ClN2O4S — CID 10343453

IUPACN-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cn1
InChIInChI=1S/C22H21ClN2O4S/c1-14(2)29-18-7-9-19(10-8-18)30(27,28)25-21-11-6-17(23)12-20(21)22(26)16-5-4-15(3)24-13-16/h4-14,25H,1-3H3
InChIKeyXLMKJKFIVALQTK-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.86
Rot. Bonds7

About N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide

N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 10343453) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID10343453
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC NameN-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cn1
InChIInChI=1S/C22H21ClN2O4S/c1-14(2)29-18-7-9-19(10-8-18)30(27,28)25-21-11-6-17(23)12-20(21)22(26)16-5-4-15(3)24-13-16/h4-14,25H,1-3H3
InChIKeyXLMKJKFIVALQTK-UHFFFAOYSA-N
XLogP4.86
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide (CID 10343453) is N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide is Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cn1.
What is the InChIKey of N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is XLMKJKFIVALQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-14(2)29-18-7-9-19(10-8-18)30(27,28)25-21-11-6-17(23)12-20(21)22(26)16-5-4-15(3)24-13-16/h4-14,25H,1-3H3.
What are the key properties of N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 444.94 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 10343453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).