6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide

C12H16F2N2O4S — CID 106165703

IUPAC6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESNc1cc2c(c(S(=O)(=O)NCC(F)(F)CO)c1)OCCC2
InChIInChI=1S/C12H16F2N2O4S/c13-12(14,7-17)6-16-21(18,19)10-5-9(15)4-8-2-1-3-20-11(8)10/h4-5,16-17H,1-3,6-7,15H2
InChIKeyNQPYUFVRQZYRGA-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.50
Rot. Bonds5

About 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide

6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide (PubChem CID 106165703) has the molecular formula C12H16F2N2O4S and a molecular weight of 322.33 g/mol. Its IUPAC name is 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide.

Molecular Properties

Compound Name6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide
PubChem CID106165703
Molecular FormulaC12H16F2N2O4S
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Name6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESNc1cc2c(c(S(=O)(=O)NCC(F)(F)CO)c1)OCCC2
InChIInChI=1S/C12H16F2N2O4S/c13-12(14,7-17)6-16-21(18,19)10-5-9(15)4-8-2-1-3-20-11(8)10/h4-5,16-17H,1-3,6-7,15H2
InChIKeyNQPYUFVRQZYRGA-UHFFFAOYSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide?
The IUPAC name of 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide (CID 106165703) is 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide.
What is the SMILES notation for 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide?
The canonical SMILES for 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide is Nc1cc2c(c(S(=O)(=O)NCC(F)(F)CO)c1)OCCC2.
What is the InChIKey of 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide?
The InChIKey is NQPYUFVRQZYRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4S/c13-12(14,7-17)6-16-21(18,19)10-5-9(15)4-8-2-1-3-20-11(8)10/h4-5,16-17H,1-3,6-7,15H2.
What are the key properties of 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide?
6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide has a molecular weight of 322.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-2H-chromene-8-sulfonamide is sourced from PubChem (CID 106165703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).