4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide

C18H21FN2O2S — CID 97113645

IUPAC4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide
SMILESC[C@H](NCC1(c2ccccc2F)CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21FN2O2S/c1-13(14-6-8-15(9-7-14)24(20,22)23)21-12-18(10-11-18)16-4-2-3-5-17(16)19/h2-9,13,21H,10-12H2,1H3,(H2,20,22,23)/t13-/m0/s1
InChIKeyHUYGAEDKJDCTCF-ZDUSSCGKSA-N
MW348.44 g/mol
LogP2.86
Rot. Bonds6

About 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide

4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 97113645) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide
PubChem CID97113645
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide
SMILESC[C@H](NCC1(c2ccccc2F)CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21FN2O2S/c1-13(14-6-8-15(9-7-14)24(20,22)23)21-12-18(10-11-18)16-4-2-3-5-17(16)19/h2-9,13,21H,10-12H2,1H3,(H2,20,22,23)/t13-/m0/s1
InChIKeyHUYGAEDKJDCTCF-ZDUSSCGKSA-N
XLogP2.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide (CID 97113645) is 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide is C[C@H](NCC1(c2ccccc2F)CC1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is HUYGAEDKJDCTCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-13(14-6-8-15(9-7-14)24(20,22)23)21-12-18(10-11-18)16-4-2-3-5-17(16)19/h2-9,13,21H,10-12H2,1H3,(H2,20,22,23)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide?
4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 97113645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).