1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene

C13H13ClFN3O2S — CID 43742045

IUPAC1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene
SMILESNS(=O)(=O)Nc1cccc(NCc2c(F)cccc2Cl)c1
InChIInChI=1S/C13H13ClFN3O2S/c14-12-5-2-6-13(15)11(12)8-17-9-3-1-4-10(7-9)18-21(16,19)20/h1-7,17-18H,8H2,(H2,16,19,20)
InChIKeyWLQUYOGKQYLILD-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.71
Rot. Bonds5

About 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene

1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene (PubChem CID 43742045) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene
PubChem CID43742045
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene
SMILESNS(=O)(=O)Nc1cccc(NCc2c(F)cccc2Cl)c1
InChIInChI=1S/C13H13ClFN3O2S/c14-12-5-2-6-13(15)11(12)8-17-9-3-1-4-10(7-9)18-21(16,19)20/h1-7,17-18H,8H2,(H2,16,19,20)
InChIKeyWLQUYOGKQYLILD-UHFFFAOYSA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylamino]phenol
CID 28722844
N-[(2-chloro-6-fluorophenyl)methyl]naphthalen-2-amine
CID 43229432
N-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054634
N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 43230331
N-[2-chloro-4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]acetamide
CID 43690236
2-chloro-5-[(2-chloro-6-fluorophenyl)methylamino]-N-methylbenzamide
CID 60934687
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60944121
1-fluoro-3-(sulfamoylamino)benzene
CID 112573204
1-(pentylamino)-3-(sulfamoylamino)benzene
CID 43741926
N-[(2-chloro-6-fluorophenyl)methyl]thiophen-3-amine
CID 66351470
3-[(2,6-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688530
N-[(2-chloro-6-fluorophenyl)methyl]quinolin-6-amine
CID 62636135

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene (CID 43742045) is 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene is NS(=O)(=O)Nc1cccc(NCc2c(F)cccc2Cl)c1.
What is the InChIKey of 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene?
The InChIKey is WLQUYOGKQYLILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c14-12-5-2-6-13(15)11(12)8-17-9-3-1-4-10(7-9)18-21(16,19)20/h1-7,17-18H,8H2,(H2,16,19,20).
What are the key properties of 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene?
1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene has a molecular weight of 329.78 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-[[3-(sulfamoylamino)anilino]methyl]benzene is sourced from PubChem (CID 43742045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).