(3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine

C14H27N3O3S — CID 25456204

IUPAC(3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine
SMILESCC(C)/C=C/C(=O)N1CCC[C@H](CNS(=O)(=O)N(C)C)C1
InChIInChI=1S/C14H27N3O3S/c1-12(2)7-8-14(18)17-9-5-6-13(11-17)10-15-21(19,20)16(3)4/h7-8,12-13,15H,5-6,9-11H2,1-4H3/b8-7+/t13-/m1/s1
InChIKeyVAHAOMMYTLGHMH-SBDDDAINSA-N
MW317.46 g/mol
LogP0.83
Rot. Bonds6

About (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine

(3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine (PubChem CID 25456204) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine
PubChem CID25456204
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name(3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine
SMILESCC(C)/C=C/C(=O)N1CCC[C@H](CNS(=O)(=O)N(C)C)C1
InChIInChI=1S/C14H27N3O3S/c1-12(2)7-8-14(18)17-9-5-6-13(11-17)10-15-21(19,20)16(3)4/h7-8,12-13,15H,5-6,9-11H2,1-4H3/b8-7+/t13-/m1/s1
InChIKeyVAHAOMMYTLGHMH-SBDDDAINSA-N
XLogP0.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide
CID 127265050
1-(2-aminopropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 54873272
1-[2-(1,3-benzodioxol-5-yl)acetyl]-3-[(dimethylsulfamoylamino)methyl]piperidine
CID 72912279
1-(3-amino-2,2-dimethylpropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 115426454
1-but-2-ynoyl-3-[(sulfamoylamino)methyl]piperidine
CID 107992574
1-[2-methyl-2-(methylamino)propanoyl]-3-[(sulfamoylamino)methyl]piperidine
CID 62846901
1-(3-chloro-2-methylpropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 62727034
N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119288848
1-(4-amino-3-methylbutanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 81086812
2-amino-N-[2-oxo-2-[3-[(sulfamoylamino)methyl]piperidin-1-yl]ethyl]acetamide
CID 60963858
1-(2-propan-2-yloxyacetyl)-3-[(sulfamoylamino)methyl]piperidine
CID 112692537
methyl 3-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 63241337

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine?
The IUPAC name of (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine (CID 25456204) is (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine.
What is the SMILES notation for (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine?
The canonical SMILES for (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine is CC(C)/C=C/C(=O)N1CCC[C@H](CNS(=O)(=O)N(C)C)C1.
What is the InChIKey of (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine?
The InChIKey is VAHAOMMYTLGHMH-SBDDDAINSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-12(2)7-8-14(18)17-9-5-6-13(11-17)10-15-21(19,20)16(3)4/h7-8,12-13,15H,5-6,9-11H2,1-4H3/b8-7+/t13-/m1/s1.
What are the key properties of (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine?
(3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine has a molecular weight of 317.46 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine is sourced from PubChem (CID 25456204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).