N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide

C25H33NO5S — CID 57394694

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC(C)C)Cc2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C25H33NO5S/c1-18(2)12-14-26(32(27,28)21-8-10-23(29-5)24(16-21)30-6)17-19-7-9-22-20(15-19)11-13-25(3,4)31-22/h7-11,13,15-16,18H,12,14,17H2,1-6H3
InChIKeyOAJCZFMRQOQELF-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.12
Rot. Bonds9

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

N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 57394694) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
PubChem CID57394694
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC(C)C)Cc2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C25H33NO5S/c1-18(2)12-14-26(32(27,28)21-8-10-23(29-5)24(16-21)30-6)17-19-7-9-22-20(15-19)11-13-25(3,4)31-22/h7-11,13,15-16,18H,12,14,17H2,1-6H3
InChIKeyOAJCZFMRQOQELF-UHFFFAOYSA-N
XLogP5.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide (CID 57394694) is N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCC(C)C)Cc2ccc3c(c2)C=CC(C)(C)O3)cc1OC.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is OAJCZFMRQOQELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-18(2)12-14-26(32(27,28)21-8-10-23(29-5)24(16-21)30-6)17-19-7-9-22-20(15-19)11-13-25(3,4)31-22/h7-11,13,15-16,18H,12,14,17H2,1-6H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 5.12, 9 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-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 57394694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).