1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea

C14H17F2N7O3S — CID 50997527

IUPAC1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NN)ncn2)c1F
InChIInChI=1S/C14H17F2N7O3S/c1-2-5-27(25,26)23-9-4-3-8(15)13(12(9)16)21-14(24)20-10-6-11(22-17)19-7-18-10/h3-4,6-7,23H,2,5,17H2,1H3,(H3,18,19,20,21,22,24)
InChIKeyHYTVFSOLGHEHJF-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.84
Rot. Bonds7

About 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea (PubChem CID 50997527) has the molecular formula C14H17F2N7O3S and a molecular weight of 401.40 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea
PubChem CID50997527
Molecular FormulaC14H17F2N7O3S
Molecular Weight401.40 g/mol
Exact Mass401.11
IUPAC Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NN)ncn2)c1F
InChIInChI=1S/C14H17F2N7O3S/c1-2-5-27(25,26)23-9-4-3-8(15)13(12(9)16)21-14(24)20-10-6-11(22-17)19-7-18-10/h3-4,6-7,23H,2,5,17H2,1H3,(H3,18,19,20,21,22,24)
InChIKeyHYTVFSOLGHEHJF-UHFFFAOYSA-N
XLogP1.84
TPSA151.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 50995526
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea
CID 50995894
1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995347
N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
CID 88966309
N-(2,4-difluoro-3-methanehydrazonoylphenyl)propane-1-sulfonamide
CID 168530000
N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
CID 53419003
N-(4-chloro-2-fluorophenyl)propane-1-sulfonamide
CID 60640735
4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
CID 88966236
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
CID 58097460
N-(2,4-difluoro-3-propan-2-ylphenyl)propane-1-sulfonamide
CID 166951325
N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115453

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea (CID 50997527) is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NN)ncn2)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea?
The InChIKey is HYTVFSOLGHEHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N7O3S/c1-2-5-27(25,26)23-9-4-3-8(15)13(12(9)16)21-14(24)20-10-6-11(22-17)19-7-18-10/h3-4,6-7,23H,2,5,17H2,1H3,(H3,18,19,20,21,22,24).
What are the key properties of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea?
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea has a molecular weight of 401.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea is sourced from PubChem (CID 50997527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).