4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide

C19H23FN2O2S2 — CID 97314700

IUPAC4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@H](N[C@H]1CCSc2ccc(F)cc21)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H23FN2O2S2/c1-13(14-4-7-16(8-5-14)26(23,24)22(2)3)21-18-10-11-25-19-9-6-15(20)12-17(18)19/h4-9,12-13,18,21H,10-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyMZWFGDLAHLBVBG-UGSOOPFHSA-N
MW394.54 g/mol
LogP3.96
Rot. Bonds5

About 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide

4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 97314700) has the molecular formula C19H23FN2O2S2 and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID97314700
Molecular FormulaC19H23FN2O2S2
Molecular Weight394.54 g/mol
Exact Mass394.12
IUPAC Name4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@H](N[C@H]1CCSc2ccc(F)cc21)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H23FN2O2S2/c1-13(14-4-7-16(8-5-14)26(23,24)22(2)3)21-18-10-11-25-19-9-6-15(20)12-17(18)19/h4-9,12-13,18,21H,10-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyMZWFGDLAHLBVBG-UGSOOPFHSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371952
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43685545
6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106757186
5-(dimethylsulfamoyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-morpholin-4-ylbenzamide
CID 26469062
N,N-dimethyl-4-[1-(thian-3-ylamino)ethyl]benzenesulfonamide
CID 115677515
4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 166384617
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 55536683
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103777433
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43685522

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide (CID 97314700) is 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide is C[C@H](N[C@H]1CCSc2ccc(F)cc21)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MZWFGDLAHLBVBG-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H23FN2O2S2/c1-13(14-4-7-16(8-5-14)26(23,24)22(2)3)21-18-10-11-25-19-9-6-15(20)12-17(18)19/h4-9,12-13,18,21H,10-11H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 394.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 97314700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).