2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid

C20H24N4O5S — CID 18663278

IUPAC2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C20H24N4O5S/c1-30(28,29)24(14-19(25)26)18-6-2-15(3-7-18)20(27)22-16-4-8-17(9-5-16)23-12-10-21-11-13-23/h2-9,21H,10-14H2,1H3,(H,22,27)(H,25,26)
InChIKeyWQIBNNLXUARPON-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.20
Rot. Bonds7

About 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid

2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid (PubChem CID 18663278) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
PubChem CID18663278
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C20H24N4O5S/c1-30(28,29)24(14-19(25)26)18-6-2-15(3-7-18)20(27)22-16-4-8-17(9-5-16)23-12-10-21-11-13-23/h2-9,21H,10-14H2,1H3,(H,22,27)(H,25,26)
InChIKeyWQIBNNLXUARPON-UHFFFAOYSA-N
XLogP1.20
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100511540
4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100519859
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507619
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]-4-piperazin-1-ylbenzamide
CID 67112495
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
4-pent-1-enyl-N-(4-piperazin-1-ylphenyl)benzamide
CID 72581664
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502302

Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid?
The IUPAC name of 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid (CID 18663278) is 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid?
The canonical SMILES for 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid?
The InChIKey is WQIBNNLXUARPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-30(28,29)24(14-19(25)26)18-6-2-15(3-7-18)20(27)22-16-4-8-17(9-5-16)23-12-10-21-11-13-23/h2-9,21H,10-14H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid?
2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid has a molecular weight of 432.50 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid is sourced from PubChem (CID 18663278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).