N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide

C21H22N2O4S — CID 102147768

IUPACN-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1c(N)ccc(NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-15-8-10-17(11-9-15)28(24,25)23-19-13-12-18(22)20(26-2)21(19)27-14-16-6-4-3-5-7-16/h3-13,23H,14,22H2,1-2H3
InChIKeyMDYJQTDECMWQBH-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.97
Rot. Bonds7

About N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide

N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 102147768) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID102147768
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1c(N)ccc(NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-15-8-10-17(11-9-15)28(24,25)23-19-13-12-18(22)20(26-2)21(19)27-14-16-6-4-3-5-7-16/h3-13,23H,14,22H2,1-2H3
InChIKeyMDYJQTDECMWQBH-UHFFFAOYSA-N
XLogP3.97
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566203
4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine
CID 161241126
N-[4-(aminomethyl)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 104847775
2-methoxy-1-(4-methylphenyl)sulfonyl-3-phenylmethoxybenzene
CID 141431918
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
N-(2-amino-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 43259140
4-methyl-N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 169372382
N-(8-aminoquinolin-5-yl)benzenesulfonamide
CID 104826550
N-(3-methoxy-4-phenylmethoxyphenyl)benzenesulfonamide
CID 71390494
N-[2-amino-4-(4-methoxyphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 11696675
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide (CID 102147768) is N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide is COc1c(N)ccc(NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccccc1.
What is the InChIKey of N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is MDYJQTDECMWQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-8-10-17(11-9-15)28(24,25)23-19-13-12-18(22)20(26-2)21(19)27-14-16-6-4-3-5-7-16/h3-13,23H,14,22H2,1-2H3.
What are the key properties of N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide?
N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 102147768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).