4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide

C19H18N6O4S2 — CID 140936146

IUPAC4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2cc[nH]c12
InChIInChI=1S/C19H18N6O4S2/c1-30(26,27)16-5-3-2-4-14(16)23-18-17-15(10-11-21-17)24-19(25-18)22-12-6-8-13(9-7-12)31(20,28)29/h2-11,21H,1H3,(H2,20,28,29)(H2,22,23,24,25)
InChIKeyLYIPBDKLUPLXRT-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.50
Rot. Bonds6

About 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 140936146) has the molecular formula C19H18N6O4S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID140936146
Molecular FormulaC19H18N6O4S2
Molecular Weight458.53 g/mol
Exact Mass458.08
IUPAC Name4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2cc[nH]c12
InChIInChI=1S/C19H18N6O4S2/c1-30(26,27)16-5-3-2-4-14(16)23-18-17-15(10-11-21-17)24-19(25-18)22-12-6-8-13(9-7-12)31(20,28)29/h2-11,21H,1H3,(H2,20,28,29)(H2,22,23,24,25)
InChIKeyLYIPBDKLUPLXRT-UHFFFAOYSA-N
XLogP2.50
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 140936160
6-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 140936223
4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 11688636
2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 140936181
4,6-dichloro-N-(2-methylsulfonylphenyl)-1,3,5-triazin-2-amine
CID 59284574
1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936176
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936149
2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201225
4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 123132899
6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane
CID 143775051
4-[[4-(1H-indazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25195908
4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820838

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 140936146) is 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide is CS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2cc[nH]c12.
What is the InChIKey of 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is LYIPBDKLUPLXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S2/c1-30(26,27)16-5-3-2-4-14(16)23-18-17-15(10-11-21-17)24-19(25-18)22-12-6-8-13(9-7-12)31(20,28)29/h2-11,21H,1H3,(H2,20,28,29)(H2,22,23,24,25).
What are the key properties of 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 458.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 140936146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).