6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine

C27H27N3O3S — CID 141422109

IUPAC6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine
SMILESCCOc1cccc(-c2ccc(CNC(c3cccc(N)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C27H27N3O3S/c1-2-33-23-9-6-8-22(18-23)21-16-14-20(15-17-21)19-29-27(25-12-7-13-26(28)30-25)34(31,32)24-10-4-3-5-11-24/h3-18,27,29H,2,19H2,1H3,(H2,28,30)
InChIKeyDRTABXQRUJAEMY-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.99
Rot. Bonds9

About 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine

6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine (PubChem CID 141422109) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine
PubChem CID141422109
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine
SMILESCCOc1cccc(-c2ccc(CNC(c3cccc(N)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C27H27N3O3S/c1-2-33-23-9-6-8-22(18-23)21-16-14-20(15-17-21)19-29-27(25-12-7-13-26(28)30-25)34(31,32)24-10-4-3-5-11-24/h3-18,27,29H,2,19H2,1H3,(H2,28,30)
InChIKeyDRTABXQRUJAEMY-UHFFFAOYSA-N
XLogP4.99
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine?
The IUPAC name of 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine (CID 141422109) is 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine?
The canonical SMILES for 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine is CCOc1cccc(-c2ccc(CNC(c3cccc(N)n3)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine?
The InChIKey is DRTABXQRUJAEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-2-33-23-9-6-8-22(18-23)21-16-14-20(15-17-21)19-29-27(25-12-7-13-26(28)30-25)34(31,32)24-10-4-3-5-11-24/h3-18,27,29H,2,19H2,1H3,(H2,28,30).
What are the key properties of 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine?
6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine has a molecular weight of 473.60 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]pyridin-2-amine is sourced from PubChem (CID 141422109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).