N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide

C24H32BrFN2OS — CID 68731785

IUPACN-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=CCC(CCN[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C24H32BrFN2OS/c1-6-15-24(28-30(29)23(3,4)5,20-9-13-22(26)14-10-20)16-17-27-18(2)19-7-11-21(25)12-8-19/h6-14,18,27-28H,1,15-17H2,2-5H3/t18-,24?,30?/m0/s1
InChIKeyDEYZTGWGZZEQLY-CJDJHMNFSA-N
MW495.50 g/mol
LogP6.15
Rot. Bonds10

About N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide

N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 68731785) has the molecular formula C24H32BrFN2OS and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID68731785
Molecular FormulaC24H32BrFN2OS
Molecular Weight495.50 g/mol
Exact Mass494.14
IUPAC NameN-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=CCC(CCN[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C24H32BrFN2OS/c1-6-15-24(28-30(29)23(3,4)5,20-9-13-22(26)14-10-20)16-17-27-18(2)19-7-11-21(25)12-8-19/h6-14,18,27-28H,1,15-17H2,2-5H3/t18-,24?,30?/m0/s1
InChIKeyDEYZTGWGZZEQLY-CJDJHMNFSA-N
XLogP6.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide (CID 68731785) is N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide is C=CCC(CCN[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DEYZTGWGZZEQLY-CJDJHMNFSA-N. The full InChI is InChI=1S/C24H32BrFN2OS/c1-6-15-24(28-30(29)23(3,4)5,20-9-13-22(26)14-10-20)16-17-27-18(2)19-7-11-21(25)12-8-19/h6-14,18,27-28H,1,15-17H2,2-5H3/t18-,24?,30?/m0/s1.
What are the key properties of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 495.50 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 68731785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).