4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide

C23H27ClN4O3S — CID 122185764

IUPAC4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCCO)cc1
InChIInChI=1S/C23H27ClN4O3S/c1-23(2,3)16-5-8-18(9-6-16)32(30,31)28-20-10-7-17(24)15-19(20)21-22(26-11-4-14-29)27-13-12-25-21/h5-10,12-13,15,28-29H,4,11,14H2,1-3H3,(H,26,27)
InChIKeyVZAYCCQSBBRCFW-UHFFFAOYSA-N
MW475.01 g/mol
LogP4.69
Rot. Bonds8

About 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (PubChem CID 122185764) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
PubChem CID122185764
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCCO)cc1
InChIInChI=1S/C23H27ClN4O3S/c1-23(2,3)16-5-8-18(9-6-16)32(30,31)28-20-10-7-17(24)15-19(20)21-22(26-11-4-14-29)27-13-12-25-21/h5-10,12-13,15,28-29H,4,11,14H2,1-3H3,(H,26,27)
InChIKeyVZAYCCQSBBRCFW-UHFFFAOYSA-N
XLogP4.69
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (CID 122185764) is 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCCO)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is VZAYCCQSBBRCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-23(2,3)16-5-8-18(9-6-16)32(30,31)28-20-10-7-17(24)15-19(20)21-22(26-11-4-14-29)27-13-12-25-21/h5-10,12-13,15,28-29H,4,11,14H2,1-3H3,(H,26,27).
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 475.01 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-[3-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122185764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).