3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C22H24FN7O5S2 — CID 141168330

IUPAC3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc2)CC1
InChIInChI=1S/C22H24FN7O5S2/c1-36(32,33)30-11-9-29(10-12-30)21(31)15-5-7-16(8-6-15)26-20-19(23)14-25-22(28-20)27-17-3-2-4-18(13-17)37(24,34)35/h2-8,13-14H,9-12H2,1H3,(H2,24,34,35)(H2,25,26,27,28)
InChIKeyPAQXHVRRPHOQOW-UHFFFAOYSA-N
MW549.61 g/mol
LogP1.47
Rot. Bonds7

About 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 141168330) has the molecular formula C22H24FN7O5S2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID141168330
Molecular FormulaC22H24FN7O5S2
Molecular Weight549.61 g/mol
Exact Mass549.13
IUPAC Name3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc2)CC1
InChIInChI=1S/C22H24FN7O5S2/c1-36(32,33)30-11-9-29(10-12-30)21(31)15-5-7-16(8-6-15)26-20-19(23)14-25-22(28-20)27-17-3-2-4-18(13-17)37(24,34)35/h2-8,13-14H,9-12H2,1H3,(H2,24,34,35)(H2,25,26,27,28)
InChIKeyPAQXHVRRPHOQOW-UHFFFAOYSA-N
XLogP1.47
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
(2-anilinopyrimidin-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 74240836
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 141168330) is 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is CS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc2)CC1.
What is the InChIKey of 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is PAQXHVRRPHOQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O5S2/c1-36(32,33)30-11-9-29(10-12-30)21(31)15-5-7-16(8-6-15)26-20-19(23)14-25-22(28-20)27-17-3-2-4-18(13-17)37(24,34)35/h2-8,13-14H,9-12H2,1H3,(H2,24,34,35)(H2,25,26,27,28).
What are the key properties of 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 549.61 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 141168330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).