3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide

C23H28ClFN4O3S — CID 11555029

IUPAC3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1cccc(Cl)c1F)(C3)C2
InChIInChI=1S/C23H28ClFN4O3S/c24-18-4-1-5-19(21(18)25)33(31,32)28-23-10-15-7-16(11-23)9-22(8-15,14-23)27-13-20(30)29-6-2-3-17(29)12-26/h1,4-5,15-17,27-28H,2-3,6-11,13-14H2/t15?,16?,17-,22?,23?/m0/s1
InChIKeyIBNDKGVOMAPSED-LGABGLQWSA-N
MW495.02 g/mol
LogP2.95
Rot. Bonds6

About 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide

3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide (PubChem CID 11555029) has the molecular formula C23H28ClFN4O3S and a molecular weight of 495.02 g/mol. Its IUPAC name is 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide
PubChem CID11555029
Molecular FormulaC23H28ClFN4O3S
Molecular Weight495.02 g/mol
Exact Mass494.16
IUPAC Name3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1cccc(Cl)c1F)(C3)C2
InChIInChI=1S/C23H28ClFN4O3S/c24-18-4-1-5-19(21(18)25)33(31,32)28-23-10-15-7-16(11-23)9-22(8-15,14-23)27-13-20(30)29-6-2-3-17(29)12-26/h1,4-5,15-17,27-28H,2-3,6-11,13-14H2/t15?,16?,17-,22?,23?/m0/s1
InChIKeyIBNDKGVOMAPSED-LGABGLQWSA-N
XLogP2.95
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide (CID 11555029) is 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1cccc(Cl)c1F)(C3)C2.
What is the InChIKey of 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide?
The InChIKey is IBNDKGVOMAPSED-LGABGLQWSA-N. The full InChI is InChI=1S/C23H28ClFN4O3S/c24-18-4-1-5-19(21(18)25)33(31,32)28-23-10-15-7-16(11-23)9-22(8-15,14-23)27-13-20(30)29-6-2-3-17(29)12-26/h1,4-5,15-17,27-28H,2-3,6-11,13-14H2/t15?,16?,17-,22?,23?/m0/s1.
What are the key properties of 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide?
3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide has a molecular weight of 495.02 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 11555029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).