1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide

C14H21N3O3S — CID 61112035

IUPAC1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H21N3O3S/c1-16-14(18)13-7-2-3-8-17(13)21(19,20)10-11-5-4-6-12(15)9-11/h4-6,9,13H,2-3,7-8,10,15H2,1H3,(H,16,18)
InChIKeyICVOXXCJXGEUGD-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.70
Rot. Bonds4

About 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide

1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide (PubChem CID 61112035) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
PubChem CID61112035
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H21N3O3S/c1-16-14(18)13-7-2-3-8-17(13)21(19,20)10-11-5-4-6-12(15)9-11/h4-6,9,13H,2-3,7-8,10,15H2,1H3,(H,16,18)
InChIKeyICVOXXCJXGEUGD-UHFFFAOYSA-N
XLogP0.70
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
CID 61112031
N-methyl-1-[3-(methylsulfonylmethyl)benzoyl]piperidine-2-carboxamide
CID 51078226
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134138086
(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 110867520
1-(5-amino-2-chlorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 61113715
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
1-(2-amino-4-methylphenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 61112037
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide
CID 65480615
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide?
The IUPAC name of 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide (CID 61112035) is 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide?
The canonical SMILES for 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide is CNC(=O)C1CCCCN1S(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide?
The InChIKey is ICVOXXCJXGEUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16-14(18)13-7-2-3-8-17(13)21(19,20)10-11-5-4-6-12(15)9-11/h4-6,9,13H,2-3,7-8,10,15H2,1H3,(H,16,18).
What are the key properties of 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide?
1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 61112035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).