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

C26H29NO5S — CID 118709704

IUPACN-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CCO)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H29NO5S/c1-26(2)14-13-21-18-24(11-12-25(21)32-26)33(29,30)27(15-16-28)19-20-7-6-10-23(17-20)31-22-8-4-3-5-9-22/h3-12,17-18,28H,13-16,19H2,1-2H3
InChIKeyQIHXGNJPESRQPM-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.77
Rot. Bonds8

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

N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide (PubChem CID 118709704) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
PubChem CID118709704
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC NameN-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CCO)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H29NO5S/c1-26(2)14-13-21-18-24(11-12-25(21)32-26)33(29,30)27(15-16-28)19-20-7-6-10-23(17-20)31-22-8-4-3-5-9-22/h3-12,17-18,28H,13-16,19H2,1-2H3
InChIKeyQIHXGNJPESRQPM-UHFFFAOYSA-N
XLogP4.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide (CID 118709704) is N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide is CC1(C)CCc2cc(S(=O)(=O)N(CCO)Cc3cccc(Oc4ccccc4)c3)ccc2O1.
What is the InChIKey of N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The InChIKey is QIHXGNJPESRQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-26(2)14-13-21-18-24(11-12-25(21)32-26)33(29,30)27(15-16-28)19-20-7-6-10-23(17-20)31-22-8-4-3-5-9-22/h3-12,17-18,28H,13-16,19H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide has a molecular weight of 467.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 118709704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).