N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine

C23H30FN3O4S — CID 71457213

IUPACN-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)Oc3ccc(F)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C23H30FN3O4S/c1-23(2)15-27(20-13-16(24)5-7-22(20)31-23)32(28,29)18-6-8-21(30-4)19(14-18)25-17-9-11-26(3)12-10-17/h5-8,13-14,17,25H,9-12,15H2,1-4H3
InChIKeyRAEIMGWHUWFLQQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.71
Rot. Bonds5

About N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine

N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 71457213) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID71457213
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC NameN-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)Oc3ccc(F)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C23H30FN3O4S/c1-23(2)15-27(20-13-16(24)5-7-22(20)31-23)32(28,29)18-6-8-21(30-4)19(14-18)25-17-9-11-26(3)12-10-17/h5-8,13-14,17,25H,9-12,15H2,1-4H3
InChIKeyRAEIMGWHUWFLQQ-UHFFFAOYSA-N
XLogP3.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 71457213) is N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)N2CC(C)(C)Oc3ccc(F)cc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is RAEIMGWHUWFLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-23(2)15-27(20-13-16(24)5-7-22(20)31-23)32(28,29)18-6-8-21(30-4)19(14-18)25-17-9-11-26(3)12-10-17/h5-8,13-14,17,25H,9-12,15H2,1-4H3.
What are the key properties of N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 463.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71457213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).