(3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

C15H29N5O2S — CID 97257867

IUPAC(3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCC[C@H](c2nncn2C(C)C)C1
InChIInChI=1S/C15H29N5O2S/c1-5-6-9-18(4)23(21,22)19-10-7-8-14(11-19)15-17-16-12-20(15)13(2)3/h12-14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyQUTMOHVWXANZKZ-AWEZNQCLSA-N
MW343.50 g/mol
LogP2.02
Rot. Bonds7

About (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

(3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide (PubChem CID 97257867) has the molecular formula C15H29N5O2S and a molecular weight of 343.50 g/mol. Its IUPAC name is (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
PubChem CID97257867
Molecular FormulaC15H29N5O2S
Molecular Weight343.50 g/mol
Exact Mass343.20
IUPAC Name(3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCC[C@H](c2nncn2C(C)C)C1
InChIInChI=1S/C15H29N5O2S/c1-5-6-9-18(4)23(21,22)19-10-7-8-14(11-19)15-17-16-12-20(15)13(2)3/h12-14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyQUTMOHVWXANZKZ-AWEZNQCLSA-N
XLogP2.02
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
The IUPAC name of (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide (CID 97257867) is (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide.
What is the SMILES notation for (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
The canonical SMILES for (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide is CCCCN(C)S(=O)(=O)N1CCC[C@H](c2nncn2C(C)C)C1.
What is the InChIKey of (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
The InChIKey is QUTMOHVWXANZKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H29N5O2S/c1-5-6-9-18(4)23(21,22)19-10-7-8-14(11-19)15-17-16-12-20(15)13(2)3/h12-14H,5-11H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
(3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide has a molecular weight of 343.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-N-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 97257867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).