2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid

C14H27N3O6S — CID 68822216

IUPAC2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid
SMILESCC(C)N1CCC(NS(=O)(=O)CCN)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H23N3O2S.C4H4O4/c1-9(2)13-6-3-10(4-7-13)12-16(14,15)8-5-11;5-3(6)1-2-4(7)8/h9-10,12H,3-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDCJHIOXBQHSRDB-UHFFFAOYSA-N
MW365.45 g/mol
LogP-0.55
Rot. Bonds7

About 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid

2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid (PubChem CID 68822216) has the molecular formula C14H27N3O6S and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid.

Molecular Properties

Compound Name2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid
PubChem CID68822216
Molecular FormulaC14H27N3O6S
Molecular Weight365.45 g/mol
Exact Mass365.16
IUPAC Name2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid
SMILESCC(C)N1CCC(NS(=O)(=O)CCN)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H23N3O2S.C4H4O4/c1-9(2)13-6-3-10(4-7-13)12-16(14,15)8-5-11;5-3(6)1-2-4(7)8/h9-10,12H,3-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDCJHIOXBQHSRDB-UHFFFAOYSA-N
XLogP-0.55
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid?
The IUPAC name of 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid (CID 68822216) is 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid.
What is the SMILES notation for 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid?
The canonical SMILES for 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid is CC(C)N1CCC(NS(=O)(=O)CCN)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid?
The InChIKey is DCJHIOXBQHSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S.C4H4O4/c1-9(2)13-6-3-10(4-7-13)12-16(14,15)8-5-11;5-3(6)1-2-4(7)8/h9-10,12H,3-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid?
2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid has a molecular weight of 365.45 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid is sourced from PubChem (CID 68822216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).