N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide

C13H25N3O2S2 — CID 115988394

IUPACN,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CNC(C)C)n(C)c1
InChIInChI=1S/C13H25N3O2S2/c1-11(2)14-9-12-8-13(10-15(12)3)20(17,18)16(4)6-7-19-5/h8,10-11,14H,6-7,9H2,1-5H3
InChIKeyZDORBEMPSDXYTM-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.51
Rot. Bonds8

About N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide

N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (PubChem CID 115988394) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
PubChem CID115988394
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC NameN,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CNC(C)C)n(C)c1
InChIInChI=1S/C13H25N3O2S2/c1-11(2)14-9-12-8-13(10-15(12)3)20(17,18)16(4)6-7-19-5/h8,10-11,14H,6-7,9H2,1-5H3
InChIKeyZDORBEMPSDXYTM-UHFFFAOYSA-N
XLogP1.51
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-(4-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106080224
1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106064792
1-ethyl-N-methyl-N-(2-methylsulfanylethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115988255
5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 112667073
1-methyl-N-(3-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106053778
5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 112667074
5-(aminomethyl)-N,1-dimethyl-N-(2-methylsulfonylethyl)pyrrole-3-sulfonamide
CID 79865256
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695
N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106054022
N,1-dimethyl-5-(methylaminomethyl)-N-(2-methylprop-2-enyl)pyrrole-3-sulfonamide
CID 113498847
N-methyl-N-(2-methylsulfanylethyl)-4-[1-(propylamino)ethyl]benzenesulfonamide
CID 115986114
N-(2-methoxyethyl)-1-methyl-5-(methylaminomethyl)-N-propan-2-ylpyrrole-3-sulfonamide
CID 82953193

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The IUPAC name of N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (CID 115988394) is N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is CSCCN(C)S(=O)(=O)c1cc(CNC(C)C)n(C)c1.
What is the InChIKey of N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The InChIKey is ZDORBEMPSDXYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-11(2)14-9-12-8-13(10-15(12)3)20(17,18)16(4)6-7-19-5/h8,10-11,14H,6-7,9H2,1-5H3.
What are the key properties of N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide has a molecular weight of 319.50 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 115988394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).