(2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C25H34FN5O3S — CID 11569655

IUPAC(2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)NCCc1ccc(F)cc1)(C3)C2
InChIInChI=1S/C25H34FN5O3S/c26-21-5-3-18(4-6-21)7-8-29-35(33,34)30-25-13-19-10-20(14-25)12-24(11-19,17-25)28-16-23(32)31-9-1-2-22(31)15-27/h3-6,19-20,22,28-30H,1-2,7-14,16-17H2/t19?,20?,22-,24?,25?/m0/s1
InChIKeyLIIHWQYMRZYNSF-JFTPAEHKSA-N
MW503.64 g/mol
LogP1.99
Rot. Bonds9

About (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11569655) has the molecular formula C25H34FN5O3S and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11569655
Molecular FormulaC25H34FN5O3S
Molecular Weight503.64 g/mol
Exact Mass503.24
IUPAC Name(2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)NCCc1ccc(F)cc1)(C3)C2
InChIInChI=1S/C25H34FN5O3S/c26-21-5-3-18(4-6-21)7-8-29-35(33,34)30-25-13-19-10-20(14-25)12-24(11-19,17-25)28-16-23(32)31-9-1-2-22(31)15-27/h3-6,19-20,22,28-30H,1-2,7-14,16-17H2/t19?,20?,22-,24?,25?/m0/s1
InChIKeyLIIHWQYMRZYNSF-JFTPAEHKSA-N
XLogP1.99
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11569655) is (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)NCCc1ccc(F)cc1)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is LIIHWQYMRZYNSF-JFTPAEHKSA-N. The full InChI is InChI=1S/C25H34FN5O3S/c26-21-5-3-18(4-6-21)7-8-29-35(33,34)30-25-13-19-10-20(14-25)12-24(11-19,17-25)28-16-23(32)31-9-1-2-22(31)15-27/h3-6,19-20,22,28-30H,1-2,7-14,16-17H2/t19?,20?,22-,24?,25?/m0/s1.
What are the key properties of (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 503.64 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11569655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).