1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine

C13H22ClN3O2S — CID 81468855

IUPAC1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(S(=O)(=O)c2cc(CCl)n(C)c2)CC1N(C)C
InChIInChI=1S/C13H22ClN3O2S/c1-10-7-17(9-13(10)15(2)3)20(18,19)12-5-11(6-14)16(4)8-12/h5,8,10,13H,6-7,9H2,1-4H3
InChIKeyHVVYAKMNEFTLCO-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.33
Rot. Bonds4

About 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine

1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81468855) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81468855
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(S(=O)(=O)c2cc(CCl)n(C)c2)CC1N(C)C
InChIInChI=1S/C13H22ClN3O2S/c1-10-7-17(9-13(10)15(2)3)20(18,19)12-5-11(6-14)16(4)8-12/h5,8,10,13H,6-7,9H2,1-4H3
InChIKeyHVVYAKMNEFTLCO-UHFFFAOYSA-N
XLogP1.33
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylphenyl]methanol
CID 81469076
1-[4-(ethylamino)phenyl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81463975
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-methylpyrrol-2-yl]-N-methylmethanamine
CID 104961654
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
CID 79318149
1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
CID 104692828
1-(5-amino-2-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81460569
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 103354637
1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81451642
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 81453002
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 103576446
5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide
CID 81064720
1-(2-chloroethyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81475056

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine (CID 81468855) is 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(S(=O)(=O)c2cc(CCl)n(C)c2)CC1N(C)C.
What is the InChIKey of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is HVVYAKMNEFTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-10-7-17(9-13(10)15(2)3)20(18,19)12-5-11(6-14)16(4)8-12/h5,8,10,13H,6-7,9H2,1-4H3.
What are the key properties of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 319.86 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81468855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).