5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide

C13H22ClN3O2S — CID 79318149

IUPAC5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)n(C)c1
InChIInChI=1S/C13H22ClN3O2S/c1-15-6-4-5-11(15)9-17(3)20(18,19)13-7-12(8-14)16(2)10-13/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyWNCWHCQTOKUUCK-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.48
Rot. Bonds5

About 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide

5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide (PubChem CID 79318149) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
PubChem CID79318149
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)n(C)c1
InChIInChI=1S/C13H22ClN3O2S/c1-15-6-4-5-11(15)9-17(3)20(18,19)13-7-12(8-14)16(2)10-13/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyWNCWHCQTOKUUCK-UHFFFAOYSA-N
XLogP1.48
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.48
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-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79308821
3-amino-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303402
2-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-5-sulfonamide
CID 79312411
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303400
5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79312296
1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 79308820
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 59418403
6-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-sulfonamide
CID 114613614
2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79304411
5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide
CID 81064720
1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
CID 104692828
5-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-sulfonamide
CID 79317578

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide?
The IUPAC name of 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide (CID 79318149) is 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide is CN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)n(C)c1.
What is the InChIKey of 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide?
The InChIKey is WNCWHCQTOKUUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-15-6-4-5-11(15)9-17(3)20(18,19)13-7-12(8-14)16(2)10-13/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide?
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide has a molecular weight of 319.86 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 79318149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).