N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine

C22H26F3N3O4S — CID 71451888

IUPACN-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(C(F)(F)F)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H26F3N3O4S/c1-27-9-7-16(8-10-27)26-18-14-17(4-6-20(18)31-2)33(29,30)28-11-12-32-21-5-3-15(13-19(21)28)22(23,24)25/h3-6,13-14,16,26H,7-12H2,1-2H3
InChIKeyICLNIGZXQUXSSX-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.81
Rot. Bonds5

About N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine

N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine (PubChem CID 71451888) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
PubChem CID71451888
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC NameN-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(C(F)(F)F)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H26F3N3O4S/c1-27-9-7-16(8-10-27)26-18-14-17(4-6-20(18)31-2)33(29,30)28-11-12-32-21-5-3-15(13-19(21)28)22(23,24)25/h3-6,13-14,16,26H,7-12H2,1-2H3
InChIKeyICLNIGZXQUXSSX-UHFFFAOYSA-N
XLogP3.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine (CID 71451888) is N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)N2CCOc3ccc(C(F)(F)F)cc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The InChIKey is ICLNIGZXQUXSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-27-9-7-16(8-10-27)26-18-14-17(4-6-20(18)31-2)33(29,30)28-11-12-32-21-5-3-15(13-19(21)28)22(23,24)25/h3-6,13-14,16,26H,7-12H2,1-2H3.
What are the key properties of N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine?
N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine has a molecular weight of 485.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71451888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).