(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

C18H27N3O3S — CID 27519920

IUPAC(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(/C=N\NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-18(2,3)16-9-7-14(8-10-16)12-19-20-17(22)15-6-5-11-21(13-15)25(4,23)24/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,20,22)/b19-12-/t15-/m0/s1
InChIKeyLQWQGHJKRYLDQX-CCRNYGKSSA-N
MW365.50 g/mol
LogP2.11
Rot. Bonds4

About (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 27519920) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID27519920
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(/C=N\NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-18(2,3)16-9-7-14(8-10-16)12-19-20-17(22)15-6-5-11-21(13-15)25(4,23)24/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,20,22)/b19-12-/t15-/m0/s1
InChIKeyLQWQGHJKRYLDQX-CCRNYGKSSA-N
XLogP2.11
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349663
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
(3S)-N-[(Z)-furan-3-ylmethylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27485860
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349660
(3R)-1-methylsulfonyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]piperidine-3-carboxamide
CID 27520642
(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852698
(3R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409027
N-(2,2-diphenylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 42939129
(3R)-N-[(Z)-(3-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409083
(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135562536
(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 9409087

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (CID 27519920) is (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is CC(C)(C)c1ccc(/C=N\NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is LQWQGHJKRYLDQX-CCRNYGKSSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-18(2,3)16-9-7-14(8-10-16)12-19-20-17(22)15-6-5-11-21(13-15)25(4,23)24/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,20,22)/b19-12-/t15-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 27519920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).