3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide

C13H13ClFN3O2S — CID 62537254

IUPAC3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O2S/c14-10-5-8(1-3-11(10)15)7-18-13-4-2-9(6-12(13)16)21(17,19)20/h1-6,18H,7,16H2,(H2,17,19,20)
InChIKeyLPGRWXMGYYAQMK-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.32
Rot. Bonds4

About 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide

3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide (PubChem CID 62537254) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
PubChem CID62537254
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O2S/c14-10-5-8(1-3-11(10)15)7-18-13-4-2-9(6-12(13)16)21(17,19)20/h1-6,18H,7,16H2,(H2,17,19,20)
InChIKeyLPGRWXMGYYAQMK-UHFFFAOYSA-N
XLogP2.32
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(3-chlorophenyl)methylamino]benzenesulfonamide
CID 62538734
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide
CID 60904104
3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231809
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
CID 43438429
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62532789
4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzenesulfonamide
CID 43791004
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 133282763
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide (CID 62537254) is 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide?
The InChIKey is LPGRWXMGYYAQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c14-10-5-8(1-3-11(10)15)7-18-13-4-2-9(6-12(13)16)21(17,19)20/h1-6,18H,7,16H2,(H2,17,19,20).
What are the key properties of 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide?
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide has a molecular weight of 329.78 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 62537254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).