3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide

C14H15ClN2O3S — CID 61028920

IUPAC3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C14H15ClN2O3S/c1-20-11-4-2-3-10(7-11)9-17-21(18,19)12-5-6-13(15)14(16)8-12/h2-8,17H,9,16H2,1H3
InChIKeyLXGJHAIKSMJHCR-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.41
Rot. Bonds5

About 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide

3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 61028920) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID61028920
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C14H15ClN2O3S/c1-20-11-4-2-3-10(7-11)9-17-21(18,19)12-5-6-13(15)14(16)8-12/h2-8,17H,9,16H2,1H3
InChIKeyLXGJHAIKSMJHCR-UHFFFAOYSA-N
XLogP2.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207
3,4-dichloro-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3731467
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
CID 61400840
N-[(3-methoxyphenyl)methyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 55915793
4-amino-3-methoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 81440806
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide (CID 61028920) is 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide is COc1cccc(CNS(=O)(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is LXGJHAIKSMJHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-20-11-4-2-3-10(7-11)9-17-21(18,19)12-5-6-13(15)14(16)8-12/h2-8,17H,9,16H2,1H3.
What are the key properties of 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide?
3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 326.81 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 61028920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).