1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine

C21H25FN2O2S — CID 129114747

IUPAC1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(N)CC2)cc1F
InChIInChI=1S/C21H25FN2O2S/c1-15-7-10-20(16-5-3-2-4-6-16)27(25,26)24(15)14-17-8-9-18(13-19(17)22)21(23)11-12-21/h2-6,8-9,13,15,20H,7,10-12,14,23H2,1H3/t15-,20+/m0/s1
InChIKeyMMLYREJYZOFVRK-MGPUTAFESA-N
MW388.51 g/mol
LogP3.83
Rot. Bonds4

About 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine

1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine (PubChem CID 129114747) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine
PubChem CID129114747
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(N)CC2)cc1F
InChIInChI=1S/C21H25FN2O2S/c1-15-7-10-20(16-5-3-2-4-6-16)27(25,26)24(15)14-17-8-9-18(13-19(17)22)21(23)11-12-21/h2-6,8-9,13,15,20H,7,10-12,14,23H2,1H3/t15-,20+/m0/s1
InChIKeyMMLYREJYZOFVRK-MGPUTAFESA-N
XLogP3.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[1-(3,4-difluorobenzyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
CID 16189447
N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)benzenesulfonamide
CID 16810756
4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578239
Propane-2-sulfonic acid (trans-4-biphenyl-4-yl-1-ethyl-piperidin-3-yl)-amide
CID 52945565
(E)-N-[[4-(dimethylamino)-4-(3-fluorophenyl)-1-methylcyclohexyl]methyl]-2-phenylethenesulfonamide
CID 44252682
4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 89659461
N-[[2-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 89659462
US9751873, Example 115
CID 118223101
2-[(4-Fluorophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360646
2,5-difluoro-N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)benzenesulfonamide
CID 16800020
4-(4-Benzylpiperidin-1-yl)-2-[(4-methylphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359903
4-(4-Benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360645

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine?
The IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine (CID 129114747) is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine?
The canonical SMILES for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(N)CC2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine?
The InChIKey is MMLYREJYZOFVRK-MGPUTAFESA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-15-7-10-20(16-5-3-2-4-6-16)27(25,26)24(15)14-17-8-9-18(13-19(17)22)21(23)11-12-21/h2-6,8-9,13,15,20H,7,10-12,14,23H2,1H3/t15-,20+/m0/s1.
What are the key properties of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine?
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine has a molecular weight of 388.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine is sourced from PubChem (CID 129114747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).