N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide

C13H25N3O2S2 — CID 106083874

IUPACN-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1c[nH]c(CNC(C)C)c1
InChIInChI=1S/C13H25N3O2S2/c1-5-11(9-19-4)16-20(17,18)13-6-12(15-8-13)7-14-10(2)3/h6,8,10-11,14-16H,5,7,9H2,1-4H3
InChIKeyKOMTVVKQFTUMQS-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.93
Rot. Bonds9

About N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide

N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide (PubChem CID 106083874) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
PubChem CID106083874
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC NameN-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1c[nH]c(CNC(C)C)c1
InChIInChI=1S/C13H25N3O2S2/c1-5-11(9-19-4)16-20(17,18)13-6-12(15-8-13)7-14-10(2)3/h6,8,10-11,14-16H,5,7,9H2,1-4H3
InChIKeyKOMTVVKQFTUMQS-UHFFFAOYSA-N
XLogP1.93
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)-1H-pyrrole-3-sulfonamide
CID 114142080
N-(4-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106060794
N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 115899543
2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106083789
5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106086267
N-[(3-methylcyclopentyl)methyl]-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106089929
5-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106030787
N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106090095
5-(aminomethyl)-N-(3-ethylpentan-2-yl)-1H-pyrrole-3-sulfonamide
CID 114141293
N-(1-cyclobutylethyl)-5-(ethylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106084907
N-(cyclobutylmethyl)-N-ethyl-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 107402936
5-(aminomethyl)-N-(1-methylsulfanylbutan-2-yl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 106083952

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide (CID 106083874) is N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide is CCC(CSC)NS(=O)(=O)c1c[nH]c(CNC(C)C)c1.
What is the InChIKey of N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
The InChIKey is KOMTVVKQFTUMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-5-11(9-19-4)16-20(17,18)13-6-12(15-8-13)7-14-10(2)3/h6,8,10-11,14-16H,5,7,9H2,1-4H3.
What are the key properties of N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide has a molecular weight of 319.50 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106083874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).