2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C16H19Cl2N5O2S — CID 122327483

IUPAC2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(N2CCCC2)ncn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H19Cl2N5O2S/c17-12-3-4-13(18)14(9-12)26(24,25)22-6-5-19-15-10-16(21-11-20-15)23-7-1-2-8-23/h3-4,9-11,22H,1-2,5-8H2,(H,19,20,21)
InChIKeyVYJJVAKZMVKVQK-UHFFFAOYSA-N
MW416.33 g/mol
LogP2.77
Rot. Bonds7

About 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122327483) has the molecular formula C16H19Cl2N5O2S and a molecular weight of 416.33 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122327483
Molecular FormulaC16H19Cl2N5O2S
Molecular Weight416.33 g/mol
Exact Mass415.06
IUPAC Name2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(N2CCCC2)ncn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H19Cl2N5O2S/c17-12-3-4-13(18)14(9-12)26(24,25)22-6-5-19-15-10-16(21-11-20-15)23-7-1-2-8-23/h3-4,9-11,22H,1-2,5-8H2,(H,19,20,21)
InChIKeyVYJJVAKZMVKVQK-UHFFFAOYSA-N
XLogP2.77
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-1-sulfonamide
CID 122327764
2,5-dichloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074892
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
N-[2-(2,4-dichlorophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855709
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
N-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397420
N-[2-(2,4-dichlorophenyl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856076
N-[3-methyl-4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122327735
1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122327732
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122289740
2,5-dichloro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 25037231
1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
CID 122327740

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122327483) is 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1cc(N2CCCC2)ncn1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is VYJJVAKZMVKVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O2S/c17-12-3-4-13(18)14(9-12)26(24,25)22-6-5-19-15-10-16(21-11-20-15)23-7-1-2-8-23/h3-4,9-11,22H,1-2,5-8H2,(H,19,20,21).
What are the key properties of 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 416.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122327483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).