N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide

C27H29NO5S — CID 56672575

IUPACN-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc3c(c2)C=CC(C)(C)O3)c(OC)c1
InChIInChI=1S/C27H29NO5S/c1-27(2)15-14-22-16-21(10-12-24(22)33-27)19-28(18-20-8-6-5-7-9-20)34(29,30)26-13-11-23(31-3)17-25(26)32-4/h5-17H,18-19H2,1-4H3
InChIKeyOZPCZOVFGHQORD-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.28
Rot. Bonds8

About N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide

N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 56672575) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide
PubChem CID56672575
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC NameN-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc3c(c2)C=CC(C)(C)O3)c(OC)c1
InChIInChI=1S/C27H29NO5S/c1-27(2)15-14-22-16-21(10-12-24(22)33-27)19-28(18-20-8-6-5-7-9-20)34(29,30)26-13-11-23(31-3)17-25(26)32-4/h5-17H,18-19H2,1-4H3
InChIKeyOZPCZOVFGHQORD-UHFFFAOYSA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide (CID 56672575) is N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc3c(c2)C=CC(C)(C)O3)c(OC)c1.
What is the InChIKey of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is OZPCZOVFGHQORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-27(2)15-14-22-16-21(10-12-24(22)33-27)19-28(18-20-8-6-5-7-9-20)34(29,30)26-13-11-23(31-3)17-25(26)32-4/h5-17H,18-19H2,1-4H3.
What are the key properties of N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide?
N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 479.60 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 56672575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).