N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

C22H23N5O4S — CID 71192990

IUPACN-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
SMILESCc1cnn2c(Nc3ccc(S(=O)(=O)NC(CO)CO)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H23N5O4S/c1-15-12-23-27-21(11-20(25-22(15)27)16-5-3-2-4-6-16)24-17-7-9-19(10-8-17)32(30,31)26-18(13-28)14-29/h2-12,18,24,26,28-29H,13-14H2,1H3
InChIKeyZDTKLAHTTLQDFN-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.08
Rot. Bonds8

About N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (PubChem CID 71192990) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
PubChem CID71192990
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
SMILESCc1cnn2c(Nc3ccc(S(=O)(=O)NC(CO)CO)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H23N5O4S/c1-15-12-23-27-21(11-20(25-22(15)27)16-5-3-2-4-6-16)24-17-7-9-19(10-8-17)32(30,31)26-18(13-28)14-29/h2-12,18,24,26,28-29H,13-14H2,1H3
InChIKeyZDTKLAHTTLQDFN-UHFFFAOYSA-N
XLogP2.08
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
Imidazo[1,2-b]pyridazine deriv. 2c
CID 6539039
4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 9825189
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-({5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645567
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645569
Cyclohexanol, 4-(6-(butylamino)-3-(4-(4-morpholinylsulfonyl)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-, trans-
CID 68212798
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645571
Imidazo[1,2-b]pyridazine deriv. 4b
CID 6539044

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (CID 71192990) is N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is Cc1cnn2c(Nc3ccc(S(=O)(=O)NC(CO)CO)cc3)cc(-c3ccccc3)nc12.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
The InChIKey is ZDTKLAHTTLQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-15-12-23-27-21(11-20(25-22(15)27)16-5-3-2-4-6-16)24-17-7-9-19(10-8-17)32(30,31)26-18(13-28)14-29/h2-12,18,24,26,28-29H,13-14H2,1H3.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is sourced from PubChem (CID 71192990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).