N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide

C27H23FN4O2S2 — CID 91277545

IUPACN-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)c1cccs1
InChIInChI=1S/C27H23FN4O2S2/c28-24-10-8-20(15-22(24)12-13-32-36(33,34)26-7-4-14-35-26)21-9-11-25-23(16-21)27(31-18-30-25)29-17-19-5-2-1-3-6-19/h1-11,14-16,18,32H,12-13,17H2,(H,29,30,31)
InChIKeyIIOBKDJYEHKXCI-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.63
Rot. Bonds9

About N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide

N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide (PubChem CID 91277545) has the molecular formula C27H23FN4O2S2 and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide
PubChem CID91277545
Molecular FormulaC27H23FN4O2S2
Molecular Weight518.64 g/mol
Exact Mass518.12
IUPAC NameN-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)c1cccs1
InChIInChI=1S/C27H23FN4O2S2/c28-24-10-8-20(15-22(24)12-13-32-36(33,34)26-7-4-14-35-26)21-9-11-25-23(16-21)27(31-18-30-25)29-17-19-5-2-1-3-6-19/h1-11,14-16,18,32H,12-13,17H2,(H,29,30,31)
InChIKeyIIOBKDJYEHKXCI-UHFFFAOYSA-N
XLogP5.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide (CID 91277545) is N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide is O=S(=O)(NCCc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)c1cccs1.
What is the InChIKey of N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide?
The InChIKey is IIOBKDJYEHKXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S2/c28-24-10-8-20(15-22(24)12-13-32-36(33,34)26-7-4-14-35-26)21-9-11-25-23(16-21)27(31-18-30-25)29-17-19-5-2-1-3-6-19/h1-11,14-16,18,32H,12-13,17H2,(H,29,30,31).
What are the key properties of N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide?
N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide has a molecular weight of 518.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 91277545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).