4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide

C19H20N6O2S — CID 52933826

IUPAC4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C19H20N6O2S/c1-20-28(26,27)12-8-9-16(25(2)3)15(10-12)24-19-17-13-6-4-5-7-14(13)23-18(17)21-11-22-19/h4-11,20H,1-3H3,(H2,21,22,23,24)
InChIKeyGLNYHRIHVCJSGA-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.83
Rot. Bonds5

About 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide

4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide (PubChem CID 52933826) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
PubChem CID52933826
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C19H20N6O2S/c1-20-28(26,27)12-8-9-16(25(2)3)15(10-12)24-19-17-13-6-4-5-7-14(13)23-18(17)21-11-22-19/h4-11,20H,1-3H3,(H2,21,22,23,24)
InChIKeyGLNYHRIHVCJSGA-UHFFFAOYSA-N
XLogP2.83
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-Methyl-3-(9h-Purin-6-Ylamino)benzenesulfonamide
CID 54675470
CDK2 inhibitor 73
CID 123132899
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 54675374
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 57095243
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956
4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996169
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-methyl-3-[[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649110
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
6-ethylsulfonyl-2-(4-phenyl-2-pyridinyl)-1H-benzimidazole
CID 70684603

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide (CID 52933826) is 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c4ccccc4c23)c1.
What is the InChIKey of 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
The InChIKey is GLNYHRIHVCJSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-20-28(26,27)12-8-9-16(25(2)3)15(10-12)24-19-17-13-6-4-5-7-14(13)23-18(17)21-11-22-19/h4-11,20H,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide has a molecular weight of 396.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 52933826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).