N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide

C24H29F3N4O3S — CID 11577092

IUPACN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)18-3-5-20(6-4-18)35(33,34)30-23-11-16-8-17(12-23)10-22(9-16,15-23)29-14-21(32)31-7-1-2-19(31)13-28/h3-6,16-17,19,29-30H,1-2,7-12,14-15H2/t16?,17?,19-,22?,23?/m0/s1
InChIKeyXZSJLSMBVHRISO-XBOAWAOKSA-N
MW510.58 g/mol
LogP3.18
Rot. Bonds6

About N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11577092) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11577092
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)18-3-5-20(6-4-18)35(33,34)30-23-11-16-8-17(12-23)10-22(9-16,15-23)29-14-21(32)31-7-1-2-19(31)13-28/h3-6,16-17,19,29-30H,1-2,7-12,14-15H2/t16?,17?,19-,22?,23?/m0/s1
InChIKeyXZSJLSMBVHRISO-XBOAWAOKSA-N
XLogP3.18
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide (CID 11577092) is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2.
What is the InChIKey of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XZSJLSMBVHRISO-XBOAWAOKSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c25-24(26,27)18-3-5-20(6-4-18)35(33,34)30-23-11-16-8-17(12-23)10-22(9-16,15-23)29-14-21(32)31-7-1-2-19(31)13-28/h3-6,16-17,19,29-30H,1-2,7-12,14-15H2/t16?,17?,19-,22?,23?/m0/s1.
What are the key properties of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 510.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11577092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).