N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide

C29H34N4O3S — CID 54673343

IUPACN-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
SMILESN#C[C@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(-c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C29H34N4O3S/c30-18-25-7-4-12-33(25)27(34)19-31-28-14-21-13-22(15-28)17-29(16-21,20-28)32-37(35,36)26-10-8-24(9-11-26)23-5-2-1-3-6-23/h1-3,5-6,8-11,21-22,25,31-32H,4,7,12-17,19-20H2/t21?,22?,25-,28?,29?/m1/s1
InChIKeyFIGQEZIWLVSQBT-YSCWHQPVSA-N
MW518.68 g/mol
LogP3.83
Rot. Bonds7

About N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide

N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide (PubChem CID 54673343) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
PubChem CID54673343
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC NameN-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
SMILESN#C[C@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(-c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C29H34N4O3S/c30-18-25-7-4-12-33(25)27(34)19-31-28-14-21-13-22(15-28)17-29(16-21,20-28)32-37(35,36)26-10-8-24(9-11-26)23-5-2-1-3-6-23/h1-3,5-6,8-11,21-22,25,31-32H,4,7,12-17,19-20H2/t21?,22?,25-,28?,29?/m1/s1
InChIKeyFIGQEZIWLVSQBT-YSCWHQPVSA-N
XLogP3.83
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide with MolForge

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Related Compounds

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 127042341
US20250353833, Inhibitor UAMC-0005444
CID 174308387
N-[2-(1-adamantyl)ethyl]-1-[(4-methylphenyl)sulfonyl]prolinamide
CID 2942238
N-(1-adamantyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]propanamide
CID 177651605
N-(1-adamantyl)-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 25645736
N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
CID 11547338
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11547996
3-chloro-N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-2-fluorobenzenesulfonamide
CID 11555029
(2S)-1-[2-[[3-[2-(4-fluorophenyl)ethylsulfamoylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11569655
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11577092
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide
CID 11590992
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
CID 11597801

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide (CID 54673343) is N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide is N#C[C@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(-c4ccccc4)cc1)(C3)C2.
What is the InChIKey of N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
The InChIKey is FIGQEZIWLVSQBT-YSCWHQPVSA-N. The full InChI is InChI=1S/C29H34N4O3S/c30-18-25-7-4-12-33(25)27(34)19-31-28-14-21-13-22(15-28)17-29(16-21,20-28)32-37(35,36)26-10-8-24(9-11-26)23-5-2-1-3-6-23/h1-3,5-6,8-11,21-22,25,31-32H,4,7,12-17,19-20H2/t21?,22?,25-,28?,29?/m1/s1.
What are the key properties of N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide?
N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide has a molecular weight of 518.68 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 54673343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).