N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide

C26H30N2O4S — CID 118709709

IUPACN-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CCN)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C26H30N2O4S/c1-26(2)15-14-21-18-24(12-13-25(21)32-26)33(29,30)28(17-16-27)19-20-8-10-23(11-9-20)31-22-6-4-3-5-7-22/h3-13,18H,14-17,19,27H2,1-2H3
InChIKeyOSOXDXAJNORVNG-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.73
Rot. Bonds8

About N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide

N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide (PubChem CID 118709709) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
PubChem CID118709709
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CCN)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C26H30N2O4S/c1-26(2)15-14-21-18-24(12-13-25(21)32-26)33(29,30)28(17-16-27)19-20-8-10-23(11-9-20)31-22-6-4-3-5-7-22/h3-13,18H,14-17,19,27H2,1-2H3
InChIKeyOSOXDXAJNORVNG-UHFFFAOYSA-N
XLogP4.73
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide (CID 118709709) is N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide is CC1(C)CCc2cc(S(=O)(=O)N(CCN)Cc3ccc(Oc4ccccc4)cc3)ccc2O1.
What is the InChIKey of N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The InChIKey is OSOXDXAJNORVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-26(2)15-14-21-18-24(12-13-25(21)32-26)33(29,30)28(17-16-27)19-20-8-10-23(11-9-20)31-22-6-4-3-5-7-22/h3-13,18H,14-17,19,27H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide has a molecular weight of 466.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 118709709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).