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

C26H26N2O4S — CID 118709708

IUPACN-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC#N)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H26N2O4S/c1-26(2)14-13-21-18-24(11-12-25(21)32-26)33(29,30)28(16-15-27)19-20-7-6-10-23(17-20)31-22-8-4-3-5-9-22/h3-12,17-18H,13-14,16,19H2,1-2H3
InChIKeyZBWAGGNEEAIPAK-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.30
Rot. Bonds7

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

N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide (PubChem CID 118709708) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
PubChem CID118709708
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC#N)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H26N2O4S/c1-26(2)14-13-21-18-24(11-12-25(21)32-26)33(29,30)28(16-15-27)19-20-7-6-10-23(17-20)31-22-8-4-3-5-9-22/h3-12,17-18H,13-14,16,19H2,1-2H3
InChIKeyZBWAGGNEEAIPAK-UHFFFAOYSA-N
XLogP5.30
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide (CID 118709708) is N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide is CC1(C)CCc2cc(S(=O)(=O)N(CC#N)Cc3cccc(Oc4ccccc4)c3)ccc2O1.
What is the InChIKey of N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
The InChIKey is ZBWAGGNEEAIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-26(2)14-13-21-18-24(11-12-25(21)32-26)33(29,30)28(16-15-27)19-20-7-6-10-23(17-20)31-22-8-4-3-5-9-22/h3-12,17-18H,13-14,16,19H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide?
N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide has a molecular weight of 462.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,2-dimethyl-N-[(3-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 118709708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).