(3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

C16H22ClN5O2S — CID 97321026

IUPAC(3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
SMILESCc1nc([C@H]2CCCN(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)C2)n[nH]1
InChIInChI=1S/C16H22ClN5O2S/c1-12-18-16(20-19-12)14-4-3-9-22(11-14)25(23,24)21(2)10-13-5-7-15(17)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyLPDWFRYXGQAYKC-AWEZNQCLSA-N
MW383.91 g/mol
LogP2.32
Rot. Bonds5

About (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

(3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide (PubChem CID 97321026) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
PubChem CID97321026
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name(3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
SMILESCc1nc([C@H]2CCCN(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)C2)n[nH]1
InChIInChI=1S/C16H22ClN5O2S/c1-12-18-16(20-19-12)14-4-3-9-22(11-14)25(23,24)21(2)10-13-5-7-15(17)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyLPDWFRYXGQAYKC-AWEZNQCLSA-N
XLogP2.32
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
The IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide (CID 97321026) is (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide.
What is the SMILES notation for (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
The canonical SMILES for (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide is Cc1nc([C@H]2CCCN(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)C2)n[nH]1.
What is the InChIKey of (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
The InChIKey is LPDWFRYXGQAYKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClN5O2S/c1-12-18-16(20-19-12)14-4-3-9-22(11-14)25(23,24)21(2)10-13-5-7-15(17)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide?
(3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide has a molecular weight of 383.91 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 97321026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).