5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide

C12H19ClN2O2S2 — CID 112667074

IUPAC5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CCl)n(C2CC2)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-14(5-6-18-2)19(16,17)12-7-11(8-13)15(9-12)10-3-4-10/h7,9-10H,3-6,8H2,1-2H3
InChIKeyDYFWAAYJYARKME-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.55
Rot. Bonds7

About 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide

5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide (PubChem CID 112667074) has the molecular formula C12H19ClN2O2S2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
PubChem CID112667074
Molecular FormulaC12H19ClN2O2S2
Molecular Weight322.88 g/mol
Exact Mass322.06
IUPAC Name5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CCl)n(C2CC2)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-14(5-6-18-2)19(16,17)12-7-11(8-13)15(9-12)10-3-4-10/h7,9-10H,3-6,8H2,1-2H3
InChIKeyDYFWAAYJYARKME-UHFFFAOYSA-N
XLogP2.55
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.55
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

5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 112667073
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667066
N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 115988394
1-ethyl-N-methyl-N-(2-methylsulfanylethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115988255
5-(chloromethyl)-1-cyclopropyl-N-(2-methoxypropyl)pyrrole-3-sulfonamide
CID 102701378
1-cyclopropyl-5-(hydroxymethyl)-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106002484
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
CID 79318149
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
2-chloro-N-methyl-N-(2-methylsulfanylethyl)quinoline-6-sulfonamide
CID 115985763
5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide
CID 81064720
5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
CID 79845483
5-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-1H-pyrrole-3-sulfonamide
CID 112667294

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide (CID 112667074) is 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide is CSCCN(C)S(=O)(=O)c1cc(CCl)n(C2CC2)c1.
What is the InChIKey of 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
The InChIKey is DYFWAAYJYARKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S2/c1-14(5-6-18-2)19(16,17)12-7-11(8-13)15(9-12)10-3-4-10/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide has a molecular weight of 322.88 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 112667074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).