N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide

C29H27NO3S — CID 56662200

IUPACN-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide
SMILESCC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc4ccccc34)ccc2O1
InChIInChI=1S/C29H27NO3S/c1-29(2)18-17-25-19-23(15-16-27(25)33-29)21-30(20-22-9-4-3-5-10-22)34(31,32)28-14-8-12-24-11-6-7-13-26(24)28/h3-19H,20-21H2,1-2H3
InChIKeyUHUWIYKJDHGGKU-UHFFFAOYSA-N
MW469.61 g/mol
LogP6.42
Rot. Bonds6

About N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide

N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide (PubChem CID 56662200) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide
PubChem CID56662200
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC NameN-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide
SMILESCC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc4ccccc34)ccc2O1
InChIInChI=1S/C29H27NO3S/c1-29(2)18-17-25-19-23(15-16-27(25)33-29)21-30(20-22-9-4-3-5-10-22)34(31,32)28-14-8-12-24-11-6-7-13-26(24)28/h3-19H,20-21H2,1-2H3
InChIKeyUHUWIYKJDHGGKU-UHFFFAOYSA-N
XLogP6.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide (CID 56662200) is N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide is CC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc4ccccc34)ccc2O1.
What is the InChIKey of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide?
The InChIKey is UHUWIYKJDHGGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3S/c1-29(2)18-17-25-19-23(15-16-27(25)33-29)21-30(20-22-9-4-3-5-10-22)34(31,32)28-14-8-12-24-11-6-7-13-26(24)28/h3-19H,20-21H2,1-2H3.
What are the key properties of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide?
N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide has a molecular weight of 469.61 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 56662200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).