(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid

C28H24Cl2N4O5S — CID 59901385

IUPAC(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)cc1NC(=O)Nc1ccncc1
InChIInChI=1S/C28H24Cl2N4O5S/c1-17-5-8-20(16-24(17)33-28(37)32-21-11-13-31-14-12-21)19-9-6-18(7-10-19)15-25(27(35)36)34-40(38,39)26-22(29)3-2-4-23(26)30/h2-14,16,25,34H,15H2,1H3,(H,35,36)(H2,31,32,33,37)/t25-/m0/s1
InChIKeyIEIUBAAMRAEVBE-VWLOTQADSA-N
MW599.50 g/mol
LogP5.98
Rot. Bonds9

About (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 59901385) has the molecular formula C28H24Cl2N4O5S and a molecular weight of 599.50 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID59901385
Molecular FormulaC28H24Cl2N4O5S
Molecular Weight599.50 g/mol
Exact Mass598.08
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)cc1NC(=O)Nc1ccncc1
InChIInChI=1S/C28H24Cl2N4O5S/c1-17-5-8-20(16-24(17)33-28(37)32-21-11-13-31-14-12-21)19-9-6-18(7-10-19)15-25(27(35)36)34-40(38,39)26-22(29)3-2-4-23(26)30/h2-14,16,25,34H,15H2,1H3,(H,35,36)(H2,31,32,33,37)/t25-/m0/s1
InChIKeyIEIUBAAMRAEVBE-VWLOTQADSA-N
XLogP5.98
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.50
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 59901385) is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid is Cc1ccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)cc1NC(=O)Nc1ccncc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is IEIUBAAMRAEVBE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24Cl2N4O5S/c1-17-5-8-20(16-24(17)33-28(37)32-21-11-13-31-14-12-21)19-9-6-18(7-10-19)15-25(27(35)36)34-40(38,39)26-22(29)3-2-4-23(26)30/h2-14,16,25,34H,15H2,1H3,(H,35,36)(H2,31,32,33,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 599.50 g/mol, XLogP of 5.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59901385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).