N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide

C22H22ClN2O4S+ — CID 142899350

IUPACN-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide
SMILESCc1cc(C(=O)c2cc(Cl)ccc2NS(=O)c2ccc(OC(C)C)cc2)cc[n+]1O
InChIInChI=1S/C22H21ClN2O4S/c1-14(2)29-18-5-7-19(8-6-18)30(28)24-21-9-4-17(23)13-20(21)22(26)16-10-11-25(27)15(3)12-16/h4-14H,1-3H3,(H-,24,26,27)/p+1
InChIKeyYHTYNDSIRFPLML-UHFFFAOYSA-O
MW445.95 g/mol
LogP4.33
Rot. Bonds7

About N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide

N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide (PubChem CID 142899350) has the molecular formula C22H22ClN2O4S+ and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide
PubChem CID142899350
Molecular FormulaC22H22ClN2O4S+
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC NameN-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide
SMILESCc1cc(C(=O)c2cc(Cl)ccc2NS(=O)c2ccc(OC(C)C)cc2)cc[n+]1O
InChIInChI=1S/C22H21ClN2O4S/c1-14(2)29-18-5-7-19(8-6-18)30(28)24-21-9-4-17(23)13-20(21)22(26)16-10-11-25(27)15(3)12-16/h4-14H,1-3H3,(H-,24,26,27)/p+1
InChIKeyYHTYNDSIRFPLML-UHFFFAOYSA-O
XLogP4.33
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-methoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43339575
N-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 10073118
[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone
CID 142899343
(2,5-difluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 63661997
(3-bromo-5-chlorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 107944446
3,4-dichloro-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfinamide
CID 143609958
4-tert-butyl-N-[4-chloro-2-(1-methylindazole-3-carbonyl)phenyl]benzenesulfinamide
CID 143141395
2,4-dichloro-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 4952081
1-(2,5-dichlorophenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108992164
N-(2-benzoyl-4-chlorophenyl)-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 53266932
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193277
(4-chloro-2,5-difluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 82772715

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide?
The IUPAC name of N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide (CID 142899350) is N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide.
What is the SMILES notation for N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide?
The canonical SMILES for N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide is Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)c2ccc(OC(C)C)cc2)cc[n+]1O.
What is the InChIKey of N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide?
The InChIKey is YHTYNDSIRFPLML-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21ClN2O4S/c1-14(2)29-18-5-7-19(8-6-18)30(28)24-21-9-4-17(23)13-20(21)22(26)16-10-11-25(27)15(3)12-16/h4-14H,1-3H3,(H-,24,26,27)/p+1.
What are the key properties of N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide?
N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide has a molecular weight of 445.95 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide is sourced from PubChem (CID 142899350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).