4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

C18H21ClN6O2S — CID 70020180

IUPAC4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13ClN4.C6H8N2O2S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;7-5-1-3-6(4-2-5)11(8,9)10/h3-6H,2H2,1H3,(H4,14,15,16,17);1-4H,7H2,(H2,8,9,10)
InChIKeyNXUWSWZJWODYHZ-UHFFFAOYSA-N
MW420.93 g/mol
LogP2.44
Rot. Bonds3

About 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (PubChem CID 70020180) has the molecular formula C18H21ClN6O2S and a molecular weight of 420.93 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
PubChem CID70020180
Molecular FormulaC18H21ClN6O2S
Molecular Weight420.93 g/mol
Exact Mass420.11
IUPAC Name4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13ClN4.C6H8N2O2S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;7-5-1-3-6(4-2-5)11(8,9)10/h3-6H,2H2,1H3,(H4,14,15,16,17);1-4H,7H2,(H2,8,9,10)
InChIKeyNXUWSWZJWODYHZ-UHFFFAOYSA-N
XLogP2.44
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (CID 70020180) is 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
The InChIKey is NXUWSWZJWODYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4.C6H8N2O2S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;7-5-1-3-6(4-2-5)11(8,9)10/h3-6H,2H2,1H3,(H4,14,15,16,17);1-4H,7H2,(H2,8,9,10).
What are the key properties of 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine?
4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine has a molecular weight of 420.93 g/mol, XLogP of 2.44, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 70020180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).