N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine

C21H26ClN3O4S — CID 71451887

IUPACN-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-24-9-7-16(8-10-24)23-18-14-17(4-6-20(18)28-2)30(26,27)25-11-12-29-21-5-3-15(22)13-19(21)25/h3-6,13-14,16,23H,7-12H2,1-2H3
InChIKeyXEDMJQGYEUEUJR-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.44
Rot. Bonds5

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

N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 71451887) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID71451887
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-24-9-7-16(8-10-24)23-18-14-17(4-6-20(18)28-2)30(26,27)25-11-12-29-21-5-3-15(22)13-19(21)25/h3-6,13-14,16,23H,7-12H2,1-2H3
InChIKeyXEDMJQGYEUEUJR-UHFFFAOYSA-N
XLogP3.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

SB-399885
CID 6918649
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5-chloro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2-methoxybenzenesulfonamide
CID 17753379
N-(3,5-dichlorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940212
5,7-dichloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 18354548
4-(2,6-Dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557235
7-[(6-Chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 16034472
N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-[(1-methylpiperidin-4-yl)amino]benzenesulfonamide
CID 46911719
N-(2-chlorophenyl)-4-methoxy-3-(piperidin-4-ylamino)benzenesulfonamide
CID 49863061
N-(2-chlorophenyl)-4-methoxy-3-[methyl(piperidin-4-yl)amino]benzenesulfonamide
CID 49863101
N-(2-chlorophenyl)-4-methoxy-3-[(1-methylpiperidin-4-yl)amino]benzenesulfonamide
CID 49863126
N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71455430

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 71451887) is N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is XEDMJQGYEUEUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-24-9-7-16(8-10-24)23-18-14-17(4-6-20(18)28-2)30(26,27)25-11-12-29-21-5-3-15(22)13-19(21)25/h3-6,13-14,16,23H,7-12H2,1-2H3.
What are the key properties of N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 451.98 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71451887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).