N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C27H32ClN7O2S — CID 57394179

IUPACN-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2Cl)CC1
InChIInChI=1S/C27H32ClN7O2S/c1-27(2,3)32-38(36,37)22-7-5-6-19(16-22)24-11-9-21-18-29-26(31-35(21)24)30-20-8-10-25(23(28)17-20)34-14-12-33(4)13-15-34/h5-11,16-18,32H,12-15H2,1-4H3,(H,30,31)
InChIKeyDWAWSDBNWWEXEB-UHFFFAOYSA-N
MW554.12 g/mol
LogP4.62
Rot. Bonds6

About N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 57394179) has the molecular formula C27H32ClN7O2S and a molecular weight of 554.12 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
PubChem CID57394179
Molecular FormulaC27H32ClN7O2S
Molecular Weight554.12 g/mol
Exact Mass553.20
IUPAC NameN-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2Cl)CC1
InChIInChI=1S/C27H32ClN7O2S/c1-27(2,3)32-38(36,37)22-7-5-6-19(16-22)24-11-9-21-18-29-26(31-35(21)24)30-20-8-10-25(23(28)17-20)34-14-12-33(4)13-15-34/h5-11,16-18,32H,12-15H2,1-4H3,(H,30,31)
InChIKeyDWAWSDBNWWEXEB-UHFFFAOYSA-N
XLogP4.62
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.12
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 57394179) is N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2Cl)CC1.
What is the InChIKey of N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The InChIKey is DWAWSDBNWWEXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2S/c1-27(2,3)32-38(36,37)22-7-5-6-19(16-22)24-11-9-21-18-29-26(31-35(21)24)30-20-8-10-25(23(28)17-20)34-14-12-33(4)13-15-34/h5-11,16-18,32H,12-15H2,1-4H3,(H,30,31).
What are the key properties of N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 554.12 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 57394179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).