(1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C24H31FN4O3S — CID 110202139

IUPAC(1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@@H]12
InChIInChI=1S/C24H31FN4O3S/c25-20-6-5-7-21(16-20)33(31,32)29-15-10-22-23(18-29)28(17-19-8-12-26-13-9-19)14-4-2-1-3-11-27-24(22)30/h5-9,12-13,16,22-23H,1-4,10-11,14-15,17-18H2,(H,27,30)/t22-,23-/m1/s1
InChIKeyINSVXKROLBVWLC-DHIUTWEWSA-N
MW474.60 g/mol
LogP2.79
Rot. Bonds4

About (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202139) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202139
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC Name(1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@@H]12
InChIInChI=1S/C24H31FN4O3S/c25-20-6-5-7-21(16-20)33(31,32)29-15-10-22-23(18-29)28(17-19-8-12-26-13-9-19)14-4-2-1-3-11-27-24(22)30/h5-9,12-13,16,22-23H,1-4,10-11,14-15,17-18H2,(H,27,30)/t22-,23-/m1/s1
InChIKeyINSVXKROLBVWLC-DHIUTWEWSA-N
XLogP2.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
Piperazine moiety, 6
CID 57339813
2-[benzenesulfonyl(ethyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 2991744
2-(benzenesulfonamido)-N-(2-pyridin-2-ylethyl)propanamide
CID 4878270
2-(4-Benzenesulfonylamino-piperidin-1-yl)-N-(6-fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-acetamide
CID 9850107
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-benzenesulfonamide
CID 14960366
1-[4-(Pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperidine-4-carboxamide
CID 66610946
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 2710694
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
CID 169192343
(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
CID 169192439
2-[Allyl-(2-benzenesulfonylamino-acetyl)-amino]-N-(2-methoxy-ethyl)-2-pyridin-4-yl-acetamide
CID 645212
N-[4-(Piperidine-1-sulfonyl)-phenyl]-isonicotinamide
CID 655317

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202139) is (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is O=C1NCCCCCCN(Cc2ccncc2)[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@@H]12.
What is the InChIKey of (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is INSVXKROLBVWLC-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c25-20-6-5-7-21(16-20)33(31,32)29-15-10-22-23(18-29)28(17-19-8-12-26-13-9-19)14-4-2-1-3-11-27-24(22)30/h5-9,12-13,16,22-23H,1-4,10-11,14-15,17-18H2,(H,27,30)/t22-,23-/m1/s1.
What are the key properties of (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 474.60 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).