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

C22H29N3O4S — CID 71455431

IUPACN-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H29N3O4S/c1-16-4-6-22-20(14-16)25(12-13-29-22)30(26,27)18-5-7-21(28-3)19(15-18)23-17-8-10-24(2)11-9-17/h4-7,14-15,17,23H,8-13H2,1-3H3
InChIKeyQVIRWDFUIPXEBS-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.10
Rot. Bonds5

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

N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine (PubChem CID 71455431) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
PubChem CID71455431
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H29N3O4S/c1-16-4-6-22-20(14-16)25(12-13-29-22)30(26,27)18-5-7-21(28-3)19(15-18)23-17-8-10-24(2)11-9-17/h4-7,14-15,17,23H,8-13H2,1-3H3
InChIKeyQVIRWDFUIPXEBS-UHFFFAOYSA-N
XLogP3.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.10
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-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine (CID 71455431) is N-[2-methoxy-5-[(6-methyl-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-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
The InChIKey is QVIRWDFUIPXEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-16-4-6-22-20(14-16)25(12-13-29-22)30(26,27)18-5-7-21(28-3)19(15-18)23-17-8-10-24(2)11-9-17/h4-7,14-15,17,23H,8-13H2,1-3H3.
What are the key properties of N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine?
N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine has a molecular weight of 431.56 g/mol, XLogP of 3.10, 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-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71455431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).