4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C18H16N6O2S2 — CID 155537657

IUPAC4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H16N6O2S2/c1-11-10-20-17(21-12-6-8-13(9-7-12)28(19,25)26)23-16(11)24-18-22-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyZMMQBFMCEGTJCX-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.53
Rot. Bonds5

About 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 155537657) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID155537657
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H16N6O2S2/c1-11-10-20-17(21-12-6-8-13(9-7-12)28(19,25)26)23-16(11)24-18-22-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyZMMQBFMCEGTJCX-UHFFFAOYSA-N
XLogP3.53
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 155537657) is 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ZMMQBFMCEGTJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-11-10-20-17(21-12-6-8-13(9-7-12)28(19,25)26)23-16(11)24-18-22-14-4-2-3-5-15(14)27-18/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 412.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155537657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).