(3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

C33H39FN2O5S2 — CID 58291992

IUPAC(3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(CN4CCS(=O)(=O)CC4)cn3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C33H39FN2O5S2/c1-24(27-7-11-30(34)12-8-27)20-33(37)29-5-2-25(3-6-29)23-43(40,41)31-13-9-28(10-14-31)32-15-4-26(21-35-32)22-36-16-18-42(38,39)19-17-36/h4,7-15,21,24-25,29H,2-3,5-6,16-20,22-23H2,1H3/t24-,25?,29?/m0/s1
InChIKeyDDQCEQNNTJJSFJ-KOKAMKNVSA-N
MW626.82 g/mol
LogP5.46
Rot. Bonds10

About (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

(3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 58291992) has the molecular formula C33H39FN2O5S2 and a molecular weight of 626.82 g/mol. Its IUPAC name is (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
PubChem CID58291992
Molecular FormulaC33H39FN2O5S2
Molecular Weight626.82 g/mol
Exact Mass626.23
IUPAC Name(3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(CN4CCS(=O)(=O)CC4)cn3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C33H39FN2O5S2/c1-24(27-7-11-30(34)12-8-27)20-33(37)29-5-2-25(3-6-29)23-43(40,41)31-13-9-28(10-14-31)32-15-4-26(21-35-32)22-36-16-18-42(38,39)19-17-36/h4,7-15,21,24-25,29H,2-3,5-6,16-20,22-23H2,1H3/t24-,25?,29?/m0/s1
InChIKeyDDQCEQNNTJJSFJ-KOKAMKNVSA-N
XLogP5.46
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one with MolForge

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Related Compounds

5-[2-(4-Tert-butylbenzenesulfonyl)ethyl]-2-methyl-1-(2-oxo-2-phenylethyl)pyridin-1-ium
CID 2172816
2-(4-(isopropylsulfonyl)phenyl)-N-phenethyl-N-(pyridin-2-ylmethyl)acetamide
CID 56764009
N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(3-pyridylmethyl)-4-piperidyl]propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011737
1-Cyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
CID 10232249
4-(2,5-Difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexan-1-one
CID 11742812
2-[1-[2-Fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-sulfonamide
CID 22313492
3-(4-Fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one
CID 25100321
1-[4-(Tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
CID 58183928
4-Methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[4-(trifluoromethyl)-2-pyridinyl]pentan-2-one
CID 58198511
4-Methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one
CID 58198591
(3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291802
(3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
CID 58291836

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (CID 58291992) is (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is C[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(CN4CCS(=O)(=O)CC4)cn3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is DDQCEQNNTJJSFJ-KOKAMKNVSA-N. The full InChI is InChI=1S/C33H39FN2O5S2/c1-24(27-7-11-30(34)12-8-27)20-33(37)29-5-2-25(3-6-29)23-43(40,41)31-13-9-28(10-14-31)32-15-4-26(21-35-32)22-36-16-18-42(38,39)19-17-36/h4,7-15,21,24-25,29H,2-3,5-6,16-20,22-23H2,1H3/t24-,25?,29?/m0/s1.
What are the key properties of (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
(3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 626.82 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58291992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).