3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C23H30ClN9O4S — CID 58447392

IUPAC3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1
InChIInChI=1S/C23H30ClN9O4S/c1-14-4-6-15(7-5-14)38(36,37)28-10-2-3-16(34)33-11-8-23(9-12-33)13-27-22(32-23)31-21(35)17-19(25)30-20(26)18(24)29-17/h4-7,28H,2-3,8-13H2,1H3,(H4,25,26,30)(H2,27,31,32,35)
InChIKeyFESSKVGRFQRIDY-UHFFFAOYSA-N
MW564.07 g/mol
LogP0.41
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447392) has the molecular formula C23H30ClN9O4S and a molecular weight of 564.07 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447392
Molecular FormulaC23H30ClN9O4S
Molecular Weight564.07 g/mol
Exact Mass563.18
IUPAC Name3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1
InChIInChI=1S/C23H30ClN9O4S/c1-14-4-6-15(7-5-14)38(36,37)28-10-2-3-16(34)33-11-8-23(9-12-33)13-27-22(32-23)31-21(35)17-19(25)30-20(26)18(24)29-17/h4-7,28H,2-3,8-13H2,1H3,(H4,25,26,30)(H2,27,31,32,35)
InChIKeyFESSKVGRFQRIDY-UHFFFAOYSA-N
XLogP0.41
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide 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 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447392) is 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is FESSKVGRFQRIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN9O4S/c1-14-4-6-15(7-5-14)38(36,37)28-10-2-3-16(34)33-11-8-23(9-12-33)13-27-22(32-23)31-21(35)17-19(25)30-20(26)18(24)29-17/h4-7,28H,2-3,8-13H2,1H3,(H4,25,26,30)(H2,27,31,32,35).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 564.07 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[4-[(4-methylphenyl)sulfonylamino]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).