(3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide

C15H25N5O2S — CID 124734712

IUPAC(3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide
SMILESCCc1nccn1[C@H]1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1
InChIInChI=1S/C15H25N5O2S/c1-4-15-17-7-9-20(15)14-6-5-8-19(12-14)23(21,22)18(3)11-13(2)10-16/h7,9,13-14H,4-6,8,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyMSXHZDUCRMEBSO-KBPBESRZSA-N
MW339.47 g/mol
LogP1.42
Rot. Bonds6

About (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide

(3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide (PubChem CID 124734712) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide
PubChem CID124734712
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Name(3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide
SMILESCCc1nccn1[C@H]1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1
InChIInChI=1S/C15H25N5O2S/c1-4-15-17-7-9-20(15)14-6-5-8-19(12-14)23(21,22)18(3)11-13(2)10-16/h7,9,13-14H,4-6,8,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyMSXHZDUCRMEBSO-KBPBESRZSA-N
XLogP1.42
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide?
The IUPAC name of (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide (CID 124734712) is (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide.
What is the SMILES notation for (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide?
The canonical SMILES for (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide is CCc1nccn1[C@H]1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1.
What is the InChIKey of (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide?
The InChIKey is MSXHZDUCRMEBSO-KBPBESRZSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-4-15-17-7-9-20(15)14-6-5-8-19(12-14)23(21,22)18(3)11-13(2)10-16/h7,9,13-14H,4-6,8,11-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide?
(3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide has a molecular weight of 339.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 124734712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).