N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide

C14H21N7O3S — CID 20578102

IUPACN-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCN(CCO)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H21N7O3S/c1-2-25(23,24)16-10-21(8-9-22)14-19-12(15)18-13(20-14)17-11-6-4-3-5-7-11/h3-7,16,22H,2,8-10H2,1H3,(H3,15,17,18,19,20)
InChIKeyOYCWGMLNMSMYMJ-UHFFFAOYSA-N
MW367.44 g/mol
LogP-0.11
Rot. Bonds9

About N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide

N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide (PubChem CID 20578102) has the molecular formula C14H21N7O3S and a molecular weight of 367.44 g/mol. Its IUPAC name is N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide
PubChem CID20578102
Molecular FormulaC14H21N7O3S
Molecular Weight367.44 g/mol
Exact Mass367.14
IUPAC NameN-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCN(CCO)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H21N7O3S/c1-2-25(23,24)16-10-21(8-9-22)14-19-12(15)18-13(20-14)17-11-6-4-3-5-7-11/h3-7,16,22H,2,8-10H2,1H3,(H3,15,17,18,19,20)
InChIKeyOYCWGMLNMSMYMJ-UHFFFAOYSA-N
XLogP-0.11
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide?
The IUPAC name of N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide (CID 20578102) is N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide is CCS(=O)(=O)NCN(CCO)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide?
The InChIKey is OYCWGMLNMSMYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O3S/c1-2-25(23,24)16-10-21(8-9-22)14-19-12(15)18-13(20-14)17-11-6-4-3-5-7-11/h3-7,16,22H,2,8-10H2,1H3,(H3,15,17,18,19,20).
What are the key properties of N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide?
N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide has a molecular weight of 367.44 g/mol, XLogP of -0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-amino-6-anilino-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]methyl]ethanesulfonamide is sourced from PubChem (CID 20578102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).