4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C14H17ClFN5O2S — CID 72918802

IUPAC4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(C)c1nc(NCCNS(=O)(=O)c2ccc(Cl)cc2)ncc1F
InChIInChI=1S/C14H17ClFN5O2S/c1-21(2)13-12(16)9-18-14(20-13)17-7-8-19-24(22,23)11-5-3-10(15)4-6-11/h3-6,9,19H,7-8H2,1-2H3,(H,17,18,20)
InChIKeySWSPENUKECEGGZ-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.73
Rot. Bonds7

About 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 72918802) has the molecular formula C14H17ClFN5O2S and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID72918802
Molecular FormulaC14H17ClFN5O2S
Molecular Weight373.84 g/mol
Exact Mass373.08
IUPAC Name4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(C)c1nc(NCCNS(=O)(=O)c2ccc(Cl)cc2)ncc1F
InChIInChI=1S/C14H17ClFN5O2S/c1-21(2)13-12(16)9-18-14(20-13)17-7-8-19-24(22,23)11-5-3-10(15)4-6-11/h3-6,9,19H,7-8H2,1-2H3,(H,17,18,20)
InChIKeySWSPENUKECEGGZ-UHFFFAOYSA-N
XLogP1.73
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 72918802) is 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide is CN(C)c1nc(NCCNS(=O)(=O)c2ccc(Cl)cc2)ncc1F.
What is the InChIKey of 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is SWSPENUKECEGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5O2S/c1-21(2)13-12(16)9-18-14(20-13)17-7-8-19-24(22,23)11-5-3-10(15)4-6-11/h3-6,9,19H,7-8H2,1-2H3,(H,17,18,20).
What are the key properties of 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 373.84 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 72918802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).