3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide

C22H24ClN5O4S — CID 142785944

IUPAC3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide
SMILESNc1ncc(C2=CC(C3CCC(O)CC3)(S(N)(=O)=O)C(Cl)C=C2)nc1C(=O)c1cccnc1
InChIInChI=1S/C22H24ClN5O4S/c23-18-8-3-13(10-22(18,33(25,31)32)15-4-6-16(29)7-5-15)17-12-27-21(24)19(28-17)20(30)14-2-1-9-26-11-14/h1-3,8-12,15-16,18,29H,4-7H2,(H2,24,27)(H2,25,31,32)
InChIKeyYOCMPMAAQQEMHZ-UHFFFAOYSA-N
MW489.99 g/mol
LogP1.82
Rot. Bonds5

About 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide

3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide (PubChem CID 142785944) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide
PubChem CID142785944
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC Name3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide
SMILESNc1ncc(C2=CC(C3CCC(O)CC3)(S(N)(=O)=O)C(Cl)C=C2)nc1C(=O)c1cccnc1
InChIInChI=1S/C22H24ClN5O4S/c23-18-8-3-13(10-22(18,33(25,31)32)15-4-6-16(29)7-5-15)17-12-27-21(24)19(28-17)20(30)14-2-1-9-26-11-14/h1-3,8-12,15-16,18,29H,4-7H2,(H2,24,27)(H2,25,31,32)
InChIKeyYOCMPMAAQQEMHZ-UHFFFAOYSA-N
XLogP1.82
TPSA162.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one
CID 151413919
oxolan-2-ylmethyl pyridine-3-carboxylate
CID 6260
5-[5-amino-6-(1-pyridin-3-ylethenyl)pyrazin-2-yl]-2-chloro-N-(2-methoxyethyl)benzenesulfonamide
CID 143864591
[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone
CID 163703633
(3-amino-4-pyridinyl)-pyridin-3-ylmethanone
CID 53414422
pyridin-3-yl(quinolin-6-yl)methanone
CID 63097549
6-chloro-5-(pyridine-3-carbonyl)-1,3-dihydroindol-2-one
CID 43457490
(2,6-dichlorophenyl)-pyridin-3-ylmethanone
CID 14249700
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide (CID 142785944) is 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide is Nc1ncc(C2=CC(C3CCC(O)CC3)(S(N)(=O)=O)C(Cl)C=C2)nc1C(=O)c1cccnc1.
What is the InChIKey of 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is YOCMPMAAQQEMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c23-18-8-3-13(10-22(18,33(25,31)32)15-4-6-16(29)7-5-15)17-12-27-21(24)19(28-17)20(30)14-2-1-9-26-11-14/h1-3,8-12,15-16,18,29H,4-7H2,(H2,24,27)(H2,25,31,32).
What are the key properties of 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide?
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 489.99 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-6-chloro-1-(4-hydroxycyclohexyl)cyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 142785944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).