N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine

C21H27N3O4S — CID 71455430

IUPACN-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H27N3O4S/c1-23-11-9-16(10-12-23)22-18-15-17(7-8-20(18)27-2)29(25,26)24-13-14-28-21-6-4-3-5-19(21)24/h3-8,15-16,22H,9-14H2,1-2H3
InChIKeyWTMAVQXSCLQTCR-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.79
Rot. Bonds5

About N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine

N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 71455430) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID71455430
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H27N3O4S/c1-23-11-9-16(10-12-23)22-18-15-17(7-8-20(18)27-2)29(25,26)24-13-14-28-21-6-4-3-5-19(21)24/h3-8,15-16,22H,9-14H2,1-2H3
InChIKeyWTMAVQXSCLQTCR-UHFFFAOYSA-N
XLogP2.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Morpholine-4-sulfonyl)-2-phenoxyaniline
CID 3809457
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]
CID 11200890
4-(2-fluoro-benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 11407072
N-(3-iodophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940215
6-Fluoro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17961002
4-(2-Fluorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557241
4-(Benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557272
2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431547
3-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431551
N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 44431560
N-benzyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916033
3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916035

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 71455430) is N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is WTMAVQXSCLQTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23-11-9-16(10-12-23)22-18-15-17(7-8-20(18)27-2)29(25,26)24-13-14-28-21-6-4-3-5-19(21)24/h3-8,15-16,22H,9-14H2,1-2H3.
What are the key properties of N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 417.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71455430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).