N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline

C13H20N2O4S2 — CID 62147258

IUPACN-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline
SMILESCNc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C13H20N2O4S2/c1-10-6-7-15(9-10)21(18,19)13-8-11(20(3,16)17)4-5-12(13)14-2/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyNYCRTPLERJWGCX-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.16
Rot. Bonds4

About N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline

N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline (PubChem CID 62147258) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline
PubChem CID62147258
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC NameN-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline
SMILESCNc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C13H20N2O4S2/c1-10-6-7-15(9-10)21(18,19)13-8-11(20(3,16)17)4-5-12(13)14-2/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyNYCRTPLERJWGCX-UHFFFAOYSA-N
XLogP1.16
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
CID 62149868
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
N-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 62146923
1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 119971740
N-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 120715329
1-[2-(methylamino)-5-nitrophenyl]sulfonylpyrrolidin-3-ol
CID 62943650
(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
CID 47154568
(4-methylsulfonyl-2-thiomorpholin-4-ylsulfonylphenyl)hydrazine
CID 43455086
4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine
CID 65449750

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline?
The IUPAC name of N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline (CID 62147258) is N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline.
What is the SMILES notation for N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline?
The canonical SMILES for N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline is CNc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC(C)C1.
What is the InChIKey of N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline?
The InChIKey is NYCRTPLERJWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-10-6-7-15(9-10)21(18,19)13-8-11(20(3,16)17)4-5-12(13)14-2/h4-5,8,10,14H,6-7,9H2,1-3H3.
What are the key properties of N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline?
N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline has a molecular weight of 332.45 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylpyrrolidin-1-yl)sulfonyl-4-methylsulfonylaniline is sourced from PubChem (CID 62147258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).