N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide

C25H19ClN4O6S2 — CID 67970221

IUPACN-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
SMILESCc1cncc(Oc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3NS(=O)(=O)c3cc4ccccc4o3)c2)n1
InChIInChI=1S/C25H19ClN4O6S2/c1-16-14-27-15-24(28-16)35-19-6-4-7-20(13-19)37(31,32)29-21-10-9-18(26)12-22(21)30-38(33,34)25-11-17-5-2-3-8-23(17)36-25/h2-15,29-30H,1H3
InChIKeySCBJDHQYRWZOON-UHFFFAOYSA-N
MW571.04 g/mol
LogP5.58
Rot. Bonds8

About N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide

N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 67970221) has the molecular formula C25H19ClN4O6S2 and a molecular weight of 571.04 g/mol. Its IUPAC name is N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID67970221
Molecular FormulaC25H19ClN4O6S2
Molecular Weight571.04 g/mol
Exact Mass570.04
IUPAC NameN-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
SMILESCc1cncc(Oc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3NS(=O)(=O)c3cc4ccccc4o3)c2)n1
InChIInChI=1S/C25H19ClN4O6S2/c1-16-14-27-15-24(28-16)35-19-6-4-7-20(13-19)37(31,32)29-21-10-9-18(26)12-22(21)30-38(33,34)25-11-17-5-2-3-8-23(17)36-25/h2-15,29-30H,1H3
InChIKeySCBJDHQYRWZOON-UHFFFAOYSA-N
XLogP5.58
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.04
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide (CID 67970221) is N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide is Cc1cncc(Oc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3NS(=O)(=O)c3cc4ccccc4o3)c2)n1.
What is the InChIKey of N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is SCBJDHQYRWZOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O6S2/c1-16-14-27-15-24(28-16)35-19-6-4-7-20(13-19)37(31,32)29-21-10-9-18(26)12-22(21)30-38(33,34)25-11-17-5-2-3-8-23(17)36-25/h2-15,29-30H,1H3.
What are the key properties of N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide?
N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 571.04 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 67970221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).