3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C22H24N6O4S2 — CID 69262667

IUPAC3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)CNC2S(=O)(=O)C1CC1
InChIInChI=1S/C22H24N6O4S2/c1-13-11-25-22(27-15-3-2-4-18(10-15)34(23,31)32)28-20(13)26-16-5-8-19-14(9-16)12-24-21(19)33(29,30)17-6-7-17/h2-5,8-11,17,21,24H,6-7,12H2,1H3,(H2,23,31,32)(H2,25,26,27,28)
InChIKeyBQXSDXNVJAYXCM-UHFFFAOYSA-N
MW500.61 g/mol
LogP2.60
Rot. Bonds7

About 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69262667) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69262667
Molecular FormulaC22H24N6O4S2
Molecular Weight500.61 g/mol
Exact Mass500.13
IUPAC Name3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)CNC2S(=O)(=O)C1CC1
InChIInChI=1S/C22H24N6O4S2/c1-13-11-25-22(27-15-3-2-4-18(10-15)34(23,31)32)28-20(13)26-16-5-8-19-14(9-16)12-24-21(19)33(29,30)17-6-7-17/h2-5,8-11,17,21,24H,6-7,12H2,1H3,(H2,23,31,32)(H2,25,26,27,28)
InChIKeyBQXSDXNVJAYXCM-UHFFFAOYSA-N
XLogP2.60
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69263730
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride
CID 173499962
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 25066178
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 69262667) is 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)CNC2S(=O)(=O)C1CC1.
What is the InChIKey of 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BQXSDXNVJAYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-13-11-25-22(27-15-3-2-4-18(10-15)34(23,31)32)28-20(13)26-16-5-8-19-14(9-16)12-24-21(19)33(29,30)17-6-7-17/h2-5,8-11,17,21,24H,6-7,12H2,1H3,(H2,23,31,32)(H2,25,26,27,28).
What are the key properties of 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 500.61 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69262667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).