N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C22H33N3O6S — CID 55844863

IUPACN-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C22H33N3O6S/c26-22(25-8-5-18(6-9-25)17-24-10-14-29-15-11-24)4-7-23-32(27,28)19-2-3-20-21(16-19)31-13-1-12-30-20/h2-3,16,18,23H,1,4-15,17H2
InChIKeyNGNVWFVVTLUPAJ-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.09
Rot. Bonds7

About N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 55844863) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID55844863
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC NameN-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C22H33N3O6S/c26-22(25-8-5-18(6-9-25)17-24-10-14-29-15-11-24)4-7-23-32(27,28)19-2-3-20-21(16-19)31-13-1-12-30-20/h2-3,16,18,23H,1,4-15,17H2
InChIKeyNGNVWFVVTLUPAJ-UHFFFAOYSA-N
XLogP1.09
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119410406
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119577531
N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55848575
3,4-dimethyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 24980433
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 55844863) is N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(CN2CCOCC2)CC1.
What is the InChIKey of N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is NGNVWFVVTLUPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c26-22(25-8-5-18(6-9-25)17-24-10-14-29-15-11-24)4-7-23-32(27,28)19-2-3-20-21(16-19)31-13-1-12-30-20/h2-3,16,18,23H,1,4-15,17H2.
What are the key properties of N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 467.59 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 55844863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).