(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide

C13H25N5O3S — CID 97212375

IUPAC(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide
SMILESCCn1cnnc1[C@H]1CCCN(S(=O)(=O)N(C)CCOC)C1
InChIInChI=1S/C13H25N5O3S/c1-4-17-11-14-15-13(17)12-6-5-7-18(10-12)22(19,20)16(2)8-9-21-3/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyPQXLRGHBHFPSKA-LBPRGKRZSA-N
MW331.44 g/mol
LogP0.30
Rot. Bonds7

About (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide

(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide (PubChem CID 97212375) has the molecular formula C13H25N5O3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide
PubChem CID97212375
Molecular FormulaC13H25N5O3S
Molecular Weight331.44 g/mol
Exact Mass331.17
IUPAC Name(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide
SMILESCCn1cnnc1[C@H]1CCCN(S(=O)(=O)N(C)CCOC)C1
InChIInChI=1S/C13H25N5O3S/c1-4-17-11-14-15-13(17)12-6-5-7-18(10-12)22(19,20)16(2)8-9-21-3/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyPQXLRGHBHFPSKA-LBPRGKRZSA-N
XLogP0.30
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide?
The IUPAC name of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide (CID 97212375) is (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide.
What is the SMILES notation for (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide?
The canonical SMILES for (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide is CCn1cnnc1[C@H]1CCCN(S(=O)(=O)N(C)CCOC)C1.
What is the InChIKey of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide?
The InChIKey is PQXLRGHBHFPSKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25N5O3S/c1-4-17-11-14-15-13(17)12-6-5-7-18(10-12)22(19,20)16(2)8-9-21-3/h11-12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide?
(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide has a molecular weight of 331.44 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 97212375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).