(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide

C26H35N3O4S — CID 67411867

IUPAC(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C(C)=O)CCN2S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H35N3O4S/c1-5-6-21-7-9-22(10-8-21)17-27-26(31)25-18-28(20(4)30)15-16-29(25)34(32,33)24-13-11-23(12-14-24)19(2)3/h7-14,19,25H,5-6,15-18H2,1-4H3,(H,27,31)/t25-/m1/s1
InChIKeyOCLHMZHKWMZPQO-RUZDIDTESA-N
MW485.65 g/mol
LogP3.30
Rot. Bonds8

About (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide

(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 67411867) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
PubChem CID67411867
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C(C)=O)CCN2S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H35N3O4S/c1-5-6-21-7-9-22(10-8-21)17-27-26(31)25-18-28(20(4)30)15-16-29(25)34(32,33)24-13-11-23(12-14-24)19(2)3/h7-14,19,25H,5-6,15-18H2,1-4H3,(H,27,31)/t25-/m1/s1
InChIKeyOCLHMZHKWMZPQO-RUZDIDTESA-N
XLogP3.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
CID 67410673
2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid
CID 67409582
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 67410797
3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid
CID 67408851
ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67409256
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
CID 67409094

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide (CID 67411867) is (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(C(C)=O)CCN2S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is OCLHMZHKWMZPQO-RUZDIDTESA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-5-6-21-7-9-22(10-8-21)17-27-26(31)25-18-28(20(4)30)15-16-29(25)34(32,33)24-13-11-23(12-14-24)19(2)3/h7-14,19,25H,5-6,15-18H2,1-4H3,(H,27,31)/t25-/m1/s1.
What are the key properties of (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 67411867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).