N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine

C22H25N3O4S2 — CID 2819061

IUPACN,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)CCN(CCS(=O)(=O)c2ccc(C)cc2)c2ncccn2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-18-4-8-20(9-5-18)30(26,27)16-14-25(22-23-12-3-13-24-22)15-17-31(28,29)21-10-6-19(2)7-11-21/h3-13H,14-17H2,1-2H3
InChIKeyXQHBYOIAUAONLI-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.85
Rot. Bonds9

About N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine

N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine (PubChem CID 2819061) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine
PubChem CID2819061
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)CCN(CCS(=O)(=O)c2ccc(C)cc2)c2ncccn2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-18-4-8-20(9-5-18)30(26,27)16-14-25(22-23-12-3-13-24-22)15-17-31(28,29)21-10-6-19(2)7-11-21/h3-13H,14-17H2,1-2H3
InChIKeyXQHBYOIAUAONLI-UHFFFAOYSA-N
XLogP2.85
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine?
The IUPAC name of N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine (CID 2819061) is N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine.
What is the SMILES notation for N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine?
The canonical SMILES for N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine is Cc1ccc(S(=O)(=O)CCN(CCS(=O)(=O)c2ccc(C)cc2)c2ncccn2)cc1.
What is the InChIKey of N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine?
The InChIKey is XQHBYOIAUAONLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-18-4-8-20(9-5-18)30(26,27)16-14-25(22-23-12-3-13-24-22)15-17-31(28,29)21-10-6-19(2)7-11-21/h3-13H,14-17H2,1-2H3.
What are the key properties of N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine?
N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine has a molecular weight of 459.59 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-(4-methylphenyl)sulfonylethyl]pyrimidin-2-amine is sourced from PubChem (CID 2819061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).