N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide

C23H25NO5S — CID 56925889

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H25NO5S/c1-6-13-24(30(25,26)19-8-10-21(27-4)22(15-19)28-5)16-17-7-9-20-18(14-17)11-12-23(2,3)29-20/h1,7-12,14-15H,13,16H2,2-5H3
InChIKeyQVVCYPFCRYOODE-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.71
Rot. Bonds7

About N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide

N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide (PubChem CID 56925889) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
PubChem CID56925889
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H25NO5S/c1-6-13-24(30(25,26)19-8-10-21(27-4)22(15-19)28-5)16-17-7-9-20-18(14-17)11-12-23(2,3)29-20/h1,7-12,14-15H,13,16H2,2-5H3
InChIKeyQVVCYPFCRYOODE-UHFFFAOYSA-N
XLogP3.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide (CID 56925889) is N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide is C#CCN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is QVVCYPFCRYOODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-6-13-24(30(25,26)19-8-10-21(27-4)22(15-19)28-5)16-17-7-9-20-18(14-17)11-12-23(2,3)29-20/h1,7-12,14-15H,13,16H2,2-5H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 56925889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).