4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide

C23H30N2O4S — CID 169224672

IUPAC4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C2=Nc3ccccc3C(C)(COC)O2)cc1
InChIInChI=1S/C23H30N2O4S/c1-5-15-25(16-6-2)30(26,27)19-13-11-18(12-14-19)22-24-21-10-8-7-9-20(21)23(3,29-22)17-28-4/h7-14H,5-6,15-17H2,1-4H3
InChIKeyZZCMKNHIKDKIQS-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.47
Rot. Bonds9

About 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide

4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 169224672) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide
PubChem CID169224672
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C2=Nc3ccccc3C(C)(COC)O2)cc1
InChIInChI=1S/C23H30N2O4S/c1-5-15-25(16-6-2)30(26,27)19-13-11-18(12-14-19)22-24-21-10-8-7-9-20(21)23(3,29-22)17-28-4/h7-14H,5-6,15-17H2,1-4H3
InChIKeyZZCMKNHIKDKIQS-UHFFFAOYSA-N
XLogP4.47
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine
CID 169224673
4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377016
N,N-dipropylbenzenesulfonamide
CID 4053954
2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 154714278
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428
4-(dipropylsulfamoyl)benzenesulfonyl chloride
CID 154093021
2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]
CID 90966202
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
4-formyl-N,N-dipropylbenzenesulfonamide
CID 138962999
4-(benzenesulfonamido)-N,N-dipropylbenzenesulfonamide
CID 1213371
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide (CID 169224672) is 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C2=Nc3ccccc3C(C)(COC)O2)cc1.
What is the InChIKey of 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is ZZCMKNHIKDKIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-5-15-25(16-6-2)30(26,27)19-13-11-18(12-14-19)22-24-21-10-8-7-9-20(21)23(3,29-22)17-28-4/h7-14H,5-6,15-17H2,1-4H3.
What are the key properties of 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide?
4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 169224672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).