(2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H23ClN2O6S — CID 11421151

IUPAC(2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23ClN2O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyVEGFRWXANMWHRA-DEOSSOPVSA-N
MW527.00 g/mol
LogP5.39
Rot. Bonds8

About (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11421151) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11421151
Molecular FormulaC26H23ClN2O6S
Molecular Weight527.00 g/mol
Exact Mass526.10
IUPAC Name(2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23ClN2O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyVEGFRWXANMWHRA-DEOSSOPVSA-N
XLogP5.39
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11421151) is (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is VEGFRWXANMWHRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23ClN2O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 527.00 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11421151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).