(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide

C23H36N4O4S — CID 67409094

IUPAC(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)[C@@H](C(=O)NCCCN2CCCC2)C1
InChIInChI=1S/C23H36N4O4S/c1-18(2)20-7-9-21(10-8-20)32(30,31)27-16-15-26(19(3)28)17-22(27)23(29)24-11-6-14-25-12-4-5-13-25/h7-10,18,22H,4-6,11-17H2,1-3H3,(H,24,29)/t22-/m1/s1
InChIKeyRPZSPJWUVGPCKG-JOCHJYFZSA-N
MW464.63 g/mol
LogP1.63
Rot. Bonds8

About (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide

(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide (PubChem CID 67409094) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
PubChem CID67409094
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Name(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)[C@@H](C(=O)NCCCN2CCCC2)C1
InChIInChI=1S/C23H36N4O4S/c1-18(2)20-7-9-21(10-8-20)32(30,31)27-16-15-26(19(3)28)17-22(27)23(29)24-11-6-14-25-12-4-5-13-25/h7-10,18,22H,4-6,11-17H2,1-3H3,(H,24,29)/t22-/m1/s1
InChIKeyRPZSPJWUVGPCKG-JOCHJYFZSA-N
XLogP1.63
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
CID 67410673
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
N-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55723158

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide (CID 67409094) is (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)[C@@H](C(=O)NCCCN2CCCC2)C1.
What is the InChIKey of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide?
The InChIKey is RPZSPJWUVGPCKG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-18(2)20-7-9-21(10-8-20)32(30,31)27-16-15-26(19(3)28)17-22(27)23(29)24-11-6-14-25-12-4-5-13-25/h7-10,18,22H,4-6,11-17H2,1-3H3,(H,24,29)/t22-/m1/s1.
What are the key properties of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide?
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide has a molecular weight of 464.63 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide is sourced from PubChem (CID 67409094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).