3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide

C28H43ClN8O4S — CID 123650639

IUPAC3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCCS(N)(=O)=O)nc2Cl)CCN1C1CCN(C(CO)c2ccc(C)cc2)CC1
InChIInChI=1S/C28H43ClN8O4S/c1-3-21-17-36(27-25(29)33-24(26(30)34-27)28(39)32-11-4-16-42(31,40)41)14-15-37(21)22-9-12-35(13-10-22)23(18-38)20-7-5-19(2)6-8-20/h5-8,21-23,38H,3-4,9-18H2,1-2H3,(H2,30,34)(H,32,39)(H2,31,40,41)/t21-,23?/m0/s1
InChIKeySURGFWYRNPNADG-BBQAJUCSSA-N
MW623.22 g/mol
LogP1.53
Rot. Bonds11

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide (PubChem CID 123650639) has the molecular formula C28H43ClN8O4S and a molecular weight of 623.22 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide
PubChem CID123650639
Molecular FormulaC28H43ClN8O4S
Molecular Weight623.22 g/mol
Exact Mass622.28
IUPAC Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCCS(N)(=O)=O)nc2Cl)CCN1C1CCN(C(CO)c2ccc(C)cc2)CC1
InChIInChI=1S/C28H43ClN8O4S/c1-3-21-17-36(27-25(29)33-24(26(30)34-27)28(39)32-11-4-16-42(31,40)41)14-15-37(21)22-9-12-35(13-10-22)23(18-38)20-7-5-19(2)6-8-20/h5-8,21-23,38H,3-4,9-18H2,1-2H3,(H2,30,34)(H,32,39)(H2,31,40,41)/t21-,23?/m0/s1
InChIKeySURGFWYRNPNADG-BBQAJUCSSA-N
XLogP1.53
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.22
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide (CID 123650639) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCCS(N)(=O)=O)nc2Cl)CCN1C1CCN(C(CO)c2ccc(C)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide?
The InChIKey is SURGFWYRNPNADG-BBQAJUCSSA-N. The full InChI is InChI=1S/C28H43ClN8O4S/c1-3-21-17-36(27-25(29)33-24(26(30)34-27)28(39)32-11-4-16-42(31,40)41)14-15-37(21)22-9-12-35(13-10-22)23(18-38)20-7-5-19(2)6-8-20/h5-8,21-23,38H,3-4,9-18H2,1-2H3,(H2,30,34)(H,32,39)(H2,31,40,41)/t21-,23?/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide has a molecular weight of 623.22 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidin-4-yl]piperazin-1-yl]-N-(3-sulfamoylpropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 123650639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).