2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid

C24H27N5O4S — CID 46325325

IUPAC2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)O)cc1C
InChIInChI=1S/C24H27N5O4S/c1-17-5-7-20(15-18(17)2)34(32,33)27-22-8-6-19(16-21(22)23(30)31)28-11-4-12-29(14-13-28)24-25-9-3-10-26-24/h3,5-10,15-16,27H,4,11-14H2,1-2H3,(H,30,31)
InChIKeyNGBYRNPJLMDELZ-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.31
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid

2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 46325325) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
PubChem CID46325325
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)O)cc1C
InChIInChI=1S/C24H27N5O4S/c1-17-5-7-20(15-18(17)2)34(32,33)27-22-8-6-19(16-21(22)23(30)31)28-11-4-12-29(14-13-28)24-25-9-3-10-26-24/h3,5-10,15-16,27H,4,11-14H2,1-2H3,(H,30,31)
InChIKeyNGBYRNPJLMDELZ-UHFFFAOYSA-N
XLogP3.31
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 50781058
3,4-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024384
2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325375
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46325240
3,4-dimethyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 110712587
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzenesulfonamide
CID 110362056
5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782780

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid (CID 46325325) is 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is NGBYRNPJLMDELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-17-5-7-20(15-18(17)2)34(32,33)27-22-8-6-19(16-21(22)23(30)31)28-11-4-12-29(14-13-28)24-25-9-3-10-26-24/h3,5-10,15-16,27H,4,11-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 481.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 46325325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).