4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C16H19N7O2S — CID 68820842

IUPAC4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NCCn1ccnc1
InChIInChI=1S/C16H19N7O2S/c1-12-10-20-16(21-13-2-4-14(5-3-13)26(17,24)25)22-15(12)19-7-9-23-8-6-18-11-23/h2-6,8,10-11H,7,9H2,1H3,(H2,17,24,25)(H2,19,20,21,22)
InChIKeyNLBFAZNNKVMMLZ-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.48
Rot. Bonds7

About 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68820842) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68820842
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NCCn1ccnc1
InChIInChI=1S/C16H19N7O2S/c1-12-10-20-16(21-13-2-4-14(5-3-13)26(17,24)25)22-15(12)19-7-9-23-8-6-18-11-23/h2-6,8,10-11H,7,9H2,1H3,(H2,17,24,25)(H2,19,20,21,22)
InChIKeyNLBFAZNNKVMMLZ-UHFFFAOYSA-N
XLogP1.48
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 68820842) is 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NCCn1ccnc1.
What is the InChIKey of 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NLBFAZNNKVMMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-12-10-20-16(21-13-2-4-14(5-3-13)26(17,24)25)22-15(12)19-7-9-23-8-6-18-11-23/h2-6,8,10-11H,7,9H2,1H3,(H2,17,24,25)(H2,19,20,21,22).
What are the key properties of 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 373.44 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68820842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).