2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline

C13H20N2O4S2 — CID 62149868

IUPAC2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2N)C1
InChIInChI=1S/C13H20N2O4S2/c1-10-4-3-7-15(9-10)21(18,19)13-8-11(20(2,16)17)5-6-12(13)14/h5-6,8,10H,3-4,7,9,14H2,1-2H3
InChIKeyBKIYNFVQPRDAGF-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.09
Rot. Bonds3

About 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline

2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline (PubChem CID 62149868) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
PubChem CID62149868
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2N)C1
InChIInChI=1S/C13H20N2O4S2/c1-10-4-3-7-15(9-10)21(18,19)13-8-11(20(2,16)17)5-6-12(13)14/h5-6,8,10H,3-4,7,9,14H2,1-2H3
InChIKeyBKIYNFVQPRDAGF-UHFFFAOYSA-N
XLogP1.09
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132831
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132830
2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930
4-(3-methylpiperidin-1-yl)sulfonylnaphthalen-1-amine
CID 115944374
4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
CID 170459184
N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline
CID 62147258
2,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43109484
1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine
CID 95156648
1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
CID 17408554

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline?
The IUPAC name of 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline (CID 62149868) is 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline is CC1CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2N)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline?
The InChIKey is BKIYNFVQPRDAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-10-4-3-7-15(9-10)21(18,19)13-8-11(20(2,16)17)5-6-12(13)14/h5-6,8,10H,3-4,7,9,14H2,1-2H3.
What are the key properties of 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline?
2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline has a molecular weight of 332.45 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline is sourced from PubChem (CID 62149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).