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

C23H25N5O5S — CID 46325258

IUPAC2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C23H25N5O5S/c1-33-18-5-7-19(8-6-18)34(31,32)26-21-9-4-17(16-20(21)22(29)30)27-12-3-13-28(15-14-27)23-24-10-2-11-25-23/h2,4-11,16,26H,3,12-15H2,1H3,(H,29,30)
InChIKeyDVGJOAAKCCPNOU-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.70
Rot. Bonds7

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

2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 46325258) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
PubChem CID46325258
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C23H25N5O5S/c1-33-18-5-7-19(8-6-18)34(31,32)26-21-9-4-17(16-20(21)22(29)30)27-12-3-13-28(15-14-27)23-24-10-2-11-25-23/h2,4-11,16,26H,3,12-15H2,1H3,(H,29,30)
InChIKeyDVGJOAAKCCPNOU-UHFFFAOYSA-N
XLogP2.70
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325306
2-[(4-ethoxyphenyl)sulfonylamino]-5-morpholin-4-ylbenzoic acid
CID 46325373
2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 50781058
5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46325369
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057835
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
4-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 110712586

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid (CID 46325258) is 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid is COc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is DVGJOAAKCCPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-33-18-5-7-19(8-6-18)34(31,32)26-21-9-4-17(16-20(21)22(29)30)27-12-3-13-28(15-14-27)23-24-10-2-11-25-23/h2,4-11,16,26H,3,12-15H2,1H3,(H,29,30).
What are the key properties of 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 46325258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).