N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide

C25H19ClN4O5S2 — CID 57382840

IUPACN-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
SMILESCc1nccc(-c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3NS(=O)(=O)c3cc4ccccc4o3)c2)n1
InChIInChI=1S/C25H19ClN4O5S2/c1-16-27-12-11-21(28-16)17-6-4-7-20(13-17)36(31,32)29-22-10-9-19(26)15-23(22)30-37(33,34)25-14-18-5-2-3-8-24(18)35-25/h2-15,29-30H,1H3
InChIKeyJJIXDHHWQCEEGM-UHFFFAOYSA-N
MW555.04 g/mol
LogP5.45
Rot. Bonds7

About N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide

N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 57382840) has the molecular formula C25H19ClN4O5S2 and a molecular weight of 555.04 g/mol. Its IUPAC name is N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID57382840
Molecular FormulaC25H19ClN4O5S2
Molecular Weight555.04 g/mol
Exact Mass554.05
IUPAC NameN-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
SMILESCc1nccc(-c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3NS(=O)(=O)c3cc4ccccc4o3)c2)n1
InChIInChI=1S/C25H19ClN4O5S2/c1-16-27-12-11-21(28-16)17-6-4-7-20(13-17)36(31,32)29-22-10-9-19(26)15-23(22)30-37(33,34)25-14-18-5-2-3-8-24(18)35-25/h2-15,29-30H,1H3
InChIKeyJJIXDHHWQCEEGM-UHFFFAOYSA-N
XLogP5.45
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide (CID 57382840) is N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide is Cc1nccc(-c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3NS(=O)(=O)c3cc4ccccc4o3)c2)n1.
What is the InChIKey of N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is JJIXDHHWQCEEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O5S2/c1-16-27-12-11-21(28-16)17-6-4-7-20(13-17)36(31,32)29-22-10-9-19(26)15-23(22)30-37(33,34)25-14-18-5-2-3-8-24(18)35-25/h2-15,29-30H,1H3.
What are the key properties of N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 555.04 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 57382840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).