N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide

C24H31NO5S — CID 56925891

IUPACN-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)(C)C)cc1OC
InChIInChI=1S/C24H31NO5S/c1-23(2,3)25(31(26,27)19-9-11-21(28-6)22(15-19)29-7)16-17-8-10-20-18(14-17)12-13-24(4,5)30-20/h8-15H,16H2,1-7H3
InChIKeyGNEKWHLLAXDSQC-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.88
Rot. Bonds6

About N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide

N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 56925891) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID56925891
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC NameN-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)(C)C)cc1OC
InChIInChI=1S/C24H31NO5S/c1-23(2,3)25(31(26,27)19-9-11-21(28-6)22(15-19)29-7)16-17-8-10-20-18(14-17)12-13-24(4,5)30-20/h8-15H,16H2,1-7H3
InChIKeyGNEKWHLLAXDSQC-UHFFFAOYSA-N
XLogP4.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide (CID 56925891) is N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)(C)C)cc1OC.
What is the InChIKey of N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is GNEKWHLLAXDSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-23(2,3)25(31(26,27)19-9-11-21(28-6)22(15-19)29-7)16-17-8-10-20-18(14-17)12-13-24(4,5)30-20/h8-15H,16H2,1-7H3.
What are the key properties of N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide?
N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 445.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2,2-dimethylchromen-6-yl)methyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 56925891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).