4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride

C10H12ClN5O2S — CID 44721563

IUPAC4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride
SMILESNc1cc(Nc2ccc(S(N)(=O)=O)cc2)[nH+]cn1.[Cl-]
InChIInChI=1S/C10H11N5O2S.ClH/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17;/h1-6H,(H2,12,16,17)(H3,11,13,14,15);1H
InChIKeyXBXQRCJKDCEQBS-UHFFFAOYSA-N
MW301.76 g/mol
LogP-3.13
Rot. Bonds3

About 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride

4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride (PubChem CID 44721563) has the molecular formula C10H12ClN5O2S and a molecular weight of 301.76 g/mol. Its IUPAC name is 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride.

Molecular Properties

Compound Name4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride
PubChem CID44721563
Molecular FormulaC10H12ClN5O2S
Molecular Weight301.76 g/mol
Exact Mass301.04
IUPAC Name4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride
SMILESNc1cc(Nc2ccc(S(N)(=O)=O)cc2)[nH+]cn1.[Cl-]
InChIInChI=1S/C10H11N5O2S.ClH/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17;/h1-6H,(H2,12,16,17)(H3,11,13,14,15);1H
InChIKeyXBXQRCJKDCEQBS-UHFFFAOYSA-N
XLogP-3.13
TPSA125.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 5-3.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride?
The IUPAC name of 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride (CID 44721563) is 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride.
What is the SMILES notation for 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride?
The canonical SMILES for 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride is Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)[nH+]cn1.[Cl-].
What is the InChIKey of 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride?
The InChIKey is XBXQRCJKDCEQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S.ClH/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17;/h1-6H,(H2,12,16,17)(H3,11,13,14,15);1H.
What are the key properties of 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride?
4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride has a molecular weight of 301.76 g/mol, XLogP of -3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminopyrimidin-3-ium-4-yl)amino]benzenesulfonamide chloride is sourced from PubChem (CID 44721563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).