4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid

C19H23N5O4S — CID 69442514

IUPAC4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid
SMILESC=Cc1cnc(Nc2ccc(S(=O)(=O)N3CCCN(C(=O)O)CC3)c(C)c2)nc1
InChIInChI=1S/C19H23N5O4S/c1-3-15-12-20-18(21-13-15)22-16-5-6-17(14(2)11-16)29(27,28)24-8-4-7-23(9-10-24)19(25)26/h3,5-6,11-13H,1,4,7-10H2,2H3,(H,25,26)(H,20,21,22)
InChIKeyRJGONHQPZAKIPZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.55
Rot. Bonds5

About 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid

4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid (PubChem CID 69442514) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid
PubChem CID69442514
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid
SMILESC=Cc1cnc(Nc2ccc(S(=O)(=O)N3CCCN(C(=O)O)CC3)c(C)c2)nc1
InChIInChI=1S/C19H23N5O4S/c1-3-15-12-20-18(21-13-15)22-16-5-6-17(14(2)11-16)29(27,28)24-8-4-7-23(9-10-24)19(25)26/h3,5-6,11-13H,1,4,7-10H2,2H3,(H,25,26)(H,20,21,22)
InChIKeyRJGONHQPZAKIPZ-UHFFFAOYSA-N
XLogP2.55
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid (CID 69442514) is 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid is C=Cc1cnc(Nc2ccc(S(=O)(=O)N3CCCN(C(=O)O)CC3)c(C)c2)nc1.
What is the InChIKey of 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is RJGONHQPZAKIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-3-15-12-20-18(21-13-15)22-16-5-6-17(14(2)11-16)29(27,28)24-8-4-7-23(9-10-24)19(25)26/h3,5-6,11-13H,1,4,7-10H2,2H3,(H,25,26)(H,20,21,22).
What are the key properties of 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid?
4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-ethenylpyrimidin-2-yl)amino]-2-methylphenyl]sulfonyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 69442514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).