4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

C14H21FN2O2S2 — CID 106093342

IUPAC4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2(SC)CC2)cc(C)c1F
InChIInChI=1S/C14H21FN2O2S2/c1-10-6-12(7-11(8-16-2)13(10)15)21(18,19)17-9-14(20-3)4-5-14/h6-7,16-17H,4-5,8-9H2,1-3H3
InChIKeyNIXHULLSKPORLW-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.03
Rot. Bonds7

About 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 106093342) has the molecular formula C14H21FN2O2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
PubChem CID106093342
Molecular FormulaC14H21FN2O2S2
Molecular Weight332.47 g/mol
Exact Mass332.10
IUPAC Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2(SC)CC2)cc(C)c1F
InChIInChI=1S/C14H21FN2O2S2/c1-10-6-12(7-11(8-16-2)13(10)15)21(18,19)17-9-14(20-3)4-5-14/h6-7,16-17H,4-5,8-9H2,1-3H3
InChIKeyNIXHULLSKPORLW-UHFFFAOYSA-N
XLogP2.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81428139
5-chloro-2-methyl-3-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093222
2-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093329
2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093164
5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1H-pyrrole-3-sulfonamide
CID 114142660
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071747
4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81434734
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077620
4-fluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106080738
2-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090607
1-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]pyrrole-3-sulfonamide
CID 106090538
5-(methylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106090614

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (CID 106093342) is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is CNCc1cc(S(=O)(=O)NCC2(SC)CC2)cc(C)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is NIXHULLSKPORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S2/c1-10-6-12(7-11(8-16-2)13(10)15)21(18,19)17-9-14(20-3)4-5-14/h6-7,16-17H,4-5,8-9H2,1-3H3.
What are the key properties of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 332.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106093342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).