4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide

C15H15ClN6O2S — CID 3246407

IUPAC4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide
SMILESNC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(N)=N1
InChIInChI=1S/C15H15ClN6O2S/c16-10-3-1-9(2-4-10)13-20-14(17)21-15(18)22(13)11-5-7-12(8-6-11)25(19,23)24/h1-8,13H,(H2,19,23,24)(H4,17,18,20,21)/t13-/m0/s1
InChIKeyPQCVHDDRCNRMGD-ZDUSSCGKSA-N
MW378.85 g/mol
LogP1.14
Rot. Bonds3

About 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide

4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide (PubChem CID 3246407) has the molecular formula C15H15ClN6O2S and a molecular weight of 378.85 g/mol. Its IUPAC name is 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide
PubChem CID3246407
Molecular FormulaC15H15ClN6O2S
Molecular Weight378.85 g/mol
Exact Mass378.07
IUPAC Name4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide
SMILESNC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(N)=N1
InChIInChI=1S/C15H15ClN6O2S/c16-10-3-1-9(2-4-10)13-20-14(17)21-15(18)22(13)11-5-7-12(8-6-11)25(19,23)24/h1-8,13H,(H2,19,23,24)(H4,17,18,20,21)/t13-/m0/s1
InChIKeyPQCVHDDRCNRMGD-ZDUSSCGKSA-N
XLogP1.14
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide (CID 3246407) is 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide is NC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(N)=N1.
What is the InChIKey of 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide?
The InChIKey is PQCVHDDRCNRMGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15ClN6O2S/c16-10-3-1-9(2-4-10)13-20-14(17)21-15(18)22(13)11-5-7-12(8-6-11)25(19,23)24/h1-8,13H,(H2,19,23,24)(H4,17,18,20,21)/t13-/m0/s1.
What are the key properties of 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide?
4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide has a molecular weight of 378.85 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4,6-diamino-2-(4-chlorophenyl)-2H-1,3,5-triazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 3246407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).