3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide

C13H21ClFN3O2S — CID 81450859

IUPAC3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H21ClFN3O2S/c1-17(2)5-4-6-18(3)21(19,20)11-7-10(9-16)13(14)12(15)8-11/h7-8H,4-6,9,16H2,1-3H3
InChIKeyXUROEGXQGJZHRC-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.51
Rot. Bonds7

About 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide

3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 81450859) has the molecular formula C13H21ClFN3O2S and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide
PubChem CID81450859
Molecular FormulaC13H21ClFN3O2S
Molecular Weight337.85 g/mol
Exact Mass337.10
IUPAC Name3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H21ClFN3O2S/c1-17(2)5-4-6-18(3)21(19,20)11-7-10(9-16)13(14)12(15)8-11/h7-8H,4-6,9,16H2,1-3H3
InChIKeyXUROEGXQGJZHRC-UHFFFAOYSA-N
XLogP1.51
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 81457692
3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81452712
3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81451042
4-chloro-N-ethyl-3-fluoro-N-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81457684
3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81458595
N-[3-(dimethylamino)propyl]-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81427216
4-chloro-3-fluoro-5-(hydroxymethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81461114
4-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 55225592
3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
CID 81435429
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-amino-N-[3-(dimethylamino)propyl]-N,4,5-trimethylbenzenesulfonamide
CID 63695661

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide (CID 81450859) is 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide is CN(C)CCCN(C)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?
The InChIKey is XUROEGXQGJZHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClFN3O2S/c1-17(2)5-4-6-18(3)21(19,20)11-7-10(9-16)13(14)12(15)8-11/h7-8H,4-6,9,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?
3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 337.85 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 81450859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).