N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride

C23H27ClN4O4S — CID 22475343

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(N)nc3C)c2O)c1.Cl
InChIInChI=1S/C23H26N4O4S.ClH/c1-14-5-4-6-18(11-14)32(30,31)27-20-9-7-15(2)19(23(20)29)12-22(28)25-13-17-8-10-21(24)26-16(17)3;/h4-11,27,29H,12-13H2,1-3H3,(H2,24,26)(H,25,28);1H
InChIKeyOMSSAZQQKWEKQJ-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.38
Rot. Bonds7

About N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride (PubChem CID 22475343) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride
PubChem CID22475343
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(N)nc3C)c2O)c1.Cl
InChIInChI=1S/C23H26N4O4S.ClH/c1-14-5-4-6-18(11-14)32(30,31)27-20-9-7-15(2)19(23(20)29)12-22(28)25-13-17-8-10-21(24)26-16(17)3;/h4-11,27,29H,12-13H2,1-3H3,(H2,24,26)(H,25,28);1H
InChIKeyOMSSAZQQKWEKQJ-UHFFFAOYSA-N
XLogP3.38
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263360
N-[2-(aminomethyl)-3-methylphenyl]-3-methylbenzenesulfonamide
CID 107802273
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
N-(2-amino-5-fluorophenyl)-3-methylbenzenesulfonamide
CID 63258167
(3-methylphenyl)sulfonylurea
CID 46224904
3-[(2,4-dimethylphenyl)sulfamoyl]-N-propylbenzamide
CID 109062045
N-(4-chloro-2-hydroxyphenyl)-3-methylbenzenesulfonamide
CID 81433189
N-(2-chloro-4-hydroxyphenyl)-3-methylbenzenesulfonamide
CID 64787368
N-(5-amino-2-fluorophenyl)-3-methylbenzenesulfonamide
CID 16773976
N-(2-hydroxy-6-methylphenyl)-3-methylbenzenesulfonamide
CID 54909431
N-[2-(4-chloro-3-oxobutyl)phenyl]-3-methylbenzenesulfonamide
CID 163638553

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride (CID 22475343) is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride is Cc1cccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(N)nc3C)c2O)c1.Cl.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride?
The InChIKey is OMSSAZQQKWEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S.ClH/c1-14-5-4-6-18(11-14)32(30,31)27-20-9-7-15(2)19(23(20)29)12-22(28)25-13-17-8-10-21(24)26-16(17)3;/h4-11,27,29H,12-13H2,1-3H3,(H2,24,26)(H,25,28);1H.
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride has a molecular weight of 491.01 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 22475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).