(2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide

C9H21N3O4S2 — CID 35326344

IUPAC(2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide
SMILESC[C@H]1CCCCN1S(=O)(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C9H21N3O4S2/c1-9-5-3-4-8-12(9)18(15,16)11-7-6-10-17(2,13)14/h9-11H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyJTJCTAIKFZBFFE-VIFPVBQESA-N
MW299.42 g/mol
LogP-0.76
Rot. Bonds6

About (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide

(2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide (PubChem CID 35326344) has the molecular formula C9H21N3O4S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide
PubChem CID35326344
Molecular FormulaC9H21N3O4S2
Molecular Weight299.42 g/mol
Exact Mass299.10
IUPAC Name(2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide
SMILESC[C@H]1CCCCN1S(=O)(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C9H21N3O4S2/c1-9-5-3-4-8-12(9)18(15,16)11-7-6-10-17(2,13)14/h9-11H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyJTJCTAIKFZBFFE-VIFPVBQESA-N
XLogP-0.76
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide?
The IUPAC name of (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide (CID 35326344) is (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide.
What is the SMILES notation for (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide?
The canonical SMILES for (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide is C[C@H]1CCCCN1S(=O)(=O)NCCNS(C)(=O)=O.
What is the InChIKey of (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide?
The InChIKey is JTJCTAIKFZBFFE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H21N3O4S2/c1-9-5-3-4-8-12(9)18(15,16)11-7-6-10-17(2,13)14/h9-11H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide?
(2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide has a molecular weight of 299.42 g/mol, XLogP of -0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(methanesulfonamido)ethyl]-2-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 35326344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).