3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide

C14H15ClN2O3S — CID 61105388

IUPAC3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
SMILESCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C14H15ClN2O3S/c1-17(9-10-3-2-4-11(15)7-10)21(19,20)12-5-6-14(18)13(16)8-12/h2-8,18H,9,16H2,1H3
InChIKeyPTEPTGYMFVUPOM-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.45
Rot. Bonds4

About 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide

3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide (PubChem CID 61105388) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
PubChem CID61105388
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
SMILESCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C14H15ClN2O3S/c1-17(9-10-3-2-4-11(15)7-10)21(19,20)12-5-6-14(18)13(16)8-12/h2-8,18H,9,16H2,1H3
InChIKeyPTEPTGYMFVUPOM-UHFFFAOYSA-N
XLogP2.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-hydroxy-N-methylbenzenesulfonamide
CID 81258266
2-amino-N-[(3-chlorophenyl)methyl]-N-methylpyridine-4-sulfonamide
CID 62158182
N-[(3-chlorophenyl)methyl]-4-hydrazinyl-N-methylbenzenesulfonamide
CID 61417227
6-amino-5-chloro-N-[(3-chlorophenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 64602441
3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 61128007
3-amino-N-benzyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257998
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61138250
N-[(3-chlorophenyl)methyl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7937898
3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
N-[(5-amino-2-chlorophenyl)methyl]-3-chloro-N-methylbenzenesulfonamide
CID 43550905
3-hydroxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 81265085
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide (CID 61105388) is 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide is CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(O)c(N)c1.
What is the InChIKey of 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide?
The InChIKey is PTEPTGYMFVUPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-17(9-10-3-2-4-11(15)7-10)21(19,20)12-5-6-14(18)13(16)8-12/h2-8,18H,9,16H2,1H3.
What are the key properties of 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide?
3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide has a molecular weight of 326.81 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 61105388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).