5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C17H18ClN5O2S — CID 122308308

IUPAC5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C17H18ClN5O2S/c1-13-4-5-14(18)10-15(13)26(24,25)22-7-6-19-16-11-17(21-12-20-16)23-8-2-3-9-23/h2-5,8-12,22H,6-7H2,1H3,(H,19,20,21)
InChIKeyFVSRJVZQVWEYKE-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.62
Rot. Bonds7

About 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122308308) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122308308
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C17H18ClN5O2S/c1-13-4-5-14(18)10-15(13)26(24,25)22-7-6-19-16-11-17(21-12-20-16)23-8-2-3-9-23/h2-5,8-12,22H,6-7H2,1H3,(H,19,20,21)
InChIKeyFVSRJVZQVWEYKE-UHFFFAOYSA-N
XLogP2.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.62
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

5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122289740
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
5-chloro-2-methyl-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
CID 121135065
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
CID 122308122
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
5-chloro-2-methyl-N-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135373
1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122308347
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308318
3-chloro-2-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290976
5-chloro-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659311

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122308308) is 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is FVSRJVZQVWEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-13-4-5-14(18)10-15(13)26(24,25)22-7-6-19-16-11-17(21-12-20-16)23-8-2-3-9-23/h2-5,8-12,22H,6-7H2,1H3,(H,19,20,21).
What are the key properties of 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 391.88 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122308308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).