1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide

C14H21N3O3S — CID 103194236

IUPAC1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H21N3O3S/c1-16-14(18)12-3-2-8-17(9-12)21(19,20)10-11-4-6-13(15)7-5-11/h4-7,12H,2-3,8-10,15H2,1H3,(H,16,18)
InChIKeyCIPUPBANRITCAS-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.56
Rot. Bonds4

About 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide

1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide (PubChem CID 103194236) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
PubChem CID103194236
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H21N3O3S/c1-16-14(18)12-3-2-8-17(9-12)21(19,20)10-11-4-6-13(15)7-5-11/h4-7,12H,2-3,8-10,15H2,1H3,(H,16,18)
InChIKeyCIPUPBANRITCAS-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
CID 61112031
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
N-methyl-1-sulfamoylpiperidine-3-carboxamide
CID 103657393
1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
CID 119506455
(3R)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641842
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95875436
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641894

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide (CID 103194236) is 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(N)cc2)C1.
What is the InChIKey of 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is CIPUPBANRITCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16-14(18)12-3-2-8-17(9-12)21(19,20)10-11-4-6-13(15)7-5-11/h4-7,12H,2-3,8-10,15H2,1H3,(H,16,18).
What are the key properties of 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide?
1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 103194236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).