N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide

C17H27N3O3S — CID 56899858

IUPACN-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C17H27N3O3S/c21-24(22,18-13-16-7-2-1-3-8-16)20-11-6-12-23-17(15-20)14-19-9-4-5-10-19/h1-3,7-8,17-18H,4-6,9-15H2
InChIKeyFUTDQCCYVGDHBH-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.21
Rot. Bonds6

About N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide

N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide (PubChem CID 56899858) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
PubChem CID56899858
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C17H27N3O3S/c21-24(22,18-13-16-7-2-1-3-8-16)20-11-6-12-23-17(15-20)14-19-9-4-5-10-19/h1-3,7-8,17-18H,4-6,9-15H2
InChIKeyFUTDQCCYVGDHBH-UHFFFAOYSA-N
XLogP1.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
CID 95725086
(2R)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
CID 95725085
N-benzylpiperidine-1-sulfonamide
CID 2989594
N-(benzylsulfamoyl)-1-(oxolan-2-ylmethyl)piperidin-4-amine
CID 56914733
2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane
CID 131926649
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
(2S)-2-benzyl-4-pyrrolidin-1-ylsulfonylmorpholine
CID 28732849
(3S)-N-benzyl-3-(pyridine-2-carbonyl)piperidine-1-sulfonamide
CID 95525317
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide
CID 55223918
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
N-[(3-aminophenyl)methyl]azepane-1-sulfonamide
CID 43593573

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
The IUPAC name of N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide (CID 56899858) is N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide.
What is the SMILES notation for N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
The canonical SMILES for N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide is O=S(=O)(NCc1ccccc1)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
The InChIKey is FUTDQCCYVGDHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c21-24(22,18-13-16-7-2-1-3-8-16)20-11-6-12-23-17(15-20)14-19-9-4-5-10-19/h1-3,7-8,17-18H,4-6,9-15H2.
What are the key properties of N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide is sourced from PubChem (CID 56899858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).