(2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide

C29H39N5O4S — CID 143561614

IUPAC(2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C3=NC=C(CO)N(C)C3)CCN2S(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C29H39N5O4S/c1-4-6-23-7-9-24(10-8-23)17-31-29(36)27-19-33(28-20-32(3)25(21-35)18-30-28)15-16-34(27)39(37,38)26-13-11-22(5-2)12-14-26/h7-14,18,27,35H,4-6,15-17,19-21H2,1-3H3,(H,31,36)/t27-/m1/s1
InChIKeyXBVMTLPGSIUVJQ-HHHXNRCGSA-N
MW553.73 g/mol
LogP2.37
Rot. Bonds9

About (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide

(2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 143561614) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
PubChem CID143561614
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Name(2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C3=NC=C(CO)N(C)C3)CCN2S(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C29H39N5O4S/c1-4-6-23-7-9-24(10-8-23)17-31-29(36)27-19-33(28-20-32(3)25(21-35)18-30-28)15-16-34(27)39(37,38)26-13-11-22(5-2)12-14-26/h7-14,18,27,35H,4-6,15-17,19-21H2,1-3H3,(H,31,36)/t27-/m1/s1
InChIKeyXBVMTLPGSIUVJQ-HHHXNRCGSA-N
XLogP2.37
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid
CID 67410264
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 67410797
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(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
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
(2R)-N-[(4-propylphenyl)methyl]-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409642
(2R)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 141192951
benzyl 2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 67409102

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide (CID 143561614) is (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(C3=NC=C(CO)N(C)C3)CCN2S(=O)(=O)c2ccc(CC)cc2)cc1.
What is the InChIKey of (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is XBVMTLPGSIUVJQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-4-6-23-7-9-24(10-8-23)17-31-29(36)27-19-33(28-20-32(3)25(21-35)18-30-28)15-16-34(27)39(37,38)26-13-11-22(5-2)12-14-26/h7-14,18,27,35H,4-6,15-17,19-21H2,1-3H3,(H,31,36)/t27-/m1/s1.
What are the key properties of (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide?
(2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylphenyl)sulfonyl-4-[6-(hydroxymethyl)-1-methyl-2H-pyrazin-3-yl]-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 143561614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).