3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid

C32H35N5O5S — CID 67410264

IUPAC3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4cccc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C32H35N5O5S/c1-3-6-23-9-11-24(12-10-23)19-34-31(38)28-21-36(29-20-33-27-8-5-7-26(32(39)40)30(27)35-29)17-18-37(28)43(41,42)25-15-13-22(4-2)14-16-25/h5,7-16,20,28H,3-4,6,17-19,21H2,1-2H3,(H,34,38)(H,39,40)/t28-/m1/s1
InChIKeyIHVMHQUTHFTOFR-MUUNZHRXSA-N
MW601.73 g/mol
LogP4.04
Rot. Bonds10

About 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid

3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid (PubChem CID 67410264) has the molecular formula C32H35N5O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid
PubChem CID67410264
Molecular FormulaC32H35N5O5S
Molecular Weight601.73 g/mol
Exact Mass601.24
IUPAC Name3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4cccc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C32H35N5O5S/c1-3-6-23-9-11-24(12-10-23)19-34-31(38)28-21-36(29-20-33-27-8-5-7-26(32(39)40)30(27)35-29)17-18-37(28)43(41,42)25-15-13-22(4-2)14-16-25/h5,7-16,20,28H,3-4,6,17-19,21H2,1-2H3,(H,34,38)(H,39,40)/t28-/m1/s1
InChIKeyIHVMHQUTHFTOFR-MUUNZHRXSA-N
XLogP4.04
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67411259
2-[(3R)-4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67411256
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67408995
(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67411704
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
(2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 143561614
(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
CID 67408820
4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408649
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid?
The IUPAC name of 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid (CID 67410264) is 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid.
What is the SMILES notation for 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid?
The canonical SMILES for 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc4cccc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(CC)cc2)cc1.
What is the InChIKey of 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid?
The InChIKey is IHVMHQUTHFTOFR-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35N5O5S/c1-3-6-23-9-11-24(12-10-23)19-34-31(38)28-21-36(29-20-33-27-8-5-7-26(32(39)40)30(27)35-29)17-18-37(28)43(41,42)25-15-13-22(4-2)14-16-25/h5,7-16,20,28H,3-4,6,17-19,21H2,1-2H3,(H,34,38)(H,39,40)/t28-/m1/s1.
What are the key properties of 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid?
3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid has a molecular weight of 601.73 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid is sourced from PubChem (CID 67410264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).