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

C17H27N3O3S — CID 95725086

IUPAC(2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCCO[C@@H](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/t17-/m0/s1
InChIKeyFUTDQCCYVGDHBH-KRWDZBQOSA-N
MW353.49 g/mol
LogP1.21
Rot. Bonds6

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

(2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide (PubChem CID 95725086) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
PubChem CID95725086
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name(2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCCO[C@@H](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/t17-/m0/s1
InChIKeyFUTDQCCYVGDHBH-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
The IUPAC name of (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide (CID 95725086) is (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide.
What is the SMILES notation for (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
The canonical SMILES for (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide is O=S(=O)(NCc1ccccc1)N1CCCO[C@@H](CN2CCCC2)C1.
What is the InChIKey of (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
The InChIKey is FUTDQCCYVGDHBH-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide?
(2S)-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 (2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide is sourced from PubChem (CID 95725086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).