3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane

C19H21N7O2S — CID 143712190

IUPAC3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane
SMILESCC.Nc1ccc2[nH]cnc2c1-c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C17H15N7O2S.C2H6/c18-12-4-5-14-16(22-9-21-14)15(12)13-6-7-20-17(24-13)23-10-2-1-3-11(8-10)27(19,25)26;1-2/h1-9H,18H2,(H,21,22)(H2,19,25,26)(H,20,23,24);1-2H3
InChIKeyDSUOSPOCSAYCCC-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.02
Rot. Bonds4

About 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane

3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane (PubChem CID 143712190) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane.

Molecular Properties

Compound Name3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane
PubChem CID143712190
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane
SMILESCC.Nc1ccc2[nH]cnc2c1-c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C17H15N7O2S.C2H6/c18-12-4-5-14-16(22-9-21-14)15(12)13-6-7-20-17(24-13)23-10-2-1-3-11(8-10)27(19,25)26;1-2/h1-9H,18H2,(H,21,22)(H2,19,25,26)(H,20,23,24);1-2H3
InChIKeyDSUOSPOCSAYCCC-UHFFFAOYSA-N
XLogP3.02
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
3-[[4-(1H-benzimidazol-4-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 24962848
3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10475912
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 164606237
3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458572
3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 174597300
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide
CID 24957349
3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 59279658
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane?
The IUPAC name of 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane (CID 143712190) is 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane.
What is the SMILES notation for 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane?
The canonical SMILES for 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane is CC.Nc1ccc2[nH]cnc2c1-c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane?
The InChIKey is DSUOSPOCSAYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2S.C2H6/c18-12-4-5-14-16(22-9-21-14)15(12)13-6-7-20-17(24-13)23-10-2-1-3-11(8-10)27(19,25)26;1-2/h1-9H,18H2,(H,21,22)(H2,19,25,26)(H,20,23,24);1-2H3.
What are the key properties of 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane?
3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane has a molecular weight of 411.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane is sourced from PubChem (CID 143712190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).