1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide

C14H25N3O2S2 — CID 106082155

IUPAC1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCC(C)SC)cn1C1CC1
InChIInChI=1S/C14H25N3O2S2/c1-11(20-3)6-7-16-21(18,19)14-8-13(9-15-2)17(10-14)12-4-5-12/h8,10-12,15-16H,4-7,9H2,1-3H3
InChIKeyREOFMSWCRAITPS-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.96
Rot. Bonds9

About 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide

1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide (PubChem CID 106082155) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide
PubChem CID106082155
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Name1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCC(C)SC)cn1C1CC1
InChIInChI=1S/C14H25N3O2S2/c1-11(20-3)6-7-16-21(18,19)14-8-13(9-15-2)17(10-14)12-4-5-12/h8,10-12,15-16H,4-7,9H2,1-3H3
InChIKeyREOFMSWCRAITPS-UHFFFAOYSA-N
XLogP1.96
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-N-(1-ethoxypropan-2-yl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106054197
1-cyclopropyl-N-(4-methoxybutan-2-yl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106067452
1-cyclopropyl-N-hexan-3-yl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106055303
1-cyclopropyl-5-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)pyrrole-3-sulfonamide
CID 106015962
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248
1-cyclopropyl-5-(hydroxymethyl)-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106002484
1-cyclopropyl-N-(2,2-difluoroethyl)-5-(ethylaminomethyl)pyrrole-3-sulfonamide
CID 115409146
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695
5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 114142216
5-(chloromethyl)-1-cyclopropyl-N-(2-methoxypropyl)pyrrole-3-sulfonamide
CID 102701378
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082235
2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082311

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide?
The IUPAC name of 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide (CID 106082155) is 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide?
The canonical SMILES for 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide is CNCc1cc(S(=O)(=O)NCCC(C)SC)cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide?
The InChIKey is REOFMSWCRAITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-11(20-3)6-7-16-21(18,19)14-8-13(9-15-2)17(10-14)12-4-5-12/h8,10-12,15-16H,4-7,9H2,1-3H3.
What are the key properties of 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide?
1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide has a molecular weight of 331.51 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106082155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).