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

C12H21N3O2S2 — CID 106086267

IUPAC5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NC2CCSC2)c[nH]1
InChIInChI=1S/C12H21N3O2S2/c1-9(2)13-6-11-5-12(7-14-11)19(16,17)15-10-3-4-18-8-10/h5,7,9-10,13-15H,3-4,6,8H2,1-2H3
InChIKeyUBBZUEAFLPDGKJ-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.30
Rot. Bonds6

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

5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide (PubChem CID 106086267) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
PubChem CID106086267
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NC2CCSC2)c[nH]1
InChIInChI=1S/C12H21N3O2S2/c1-9(2)13-6-11-5-12(7-14-11)19(16,17)15-10-3-4-18-8-10/h5,7,9-10,13-15H,3-4,6,8H2,1-2H3
InChIKeyUBBZUEAFLPDGKJ-UHFFFAOYSA-N
XLogP1.30
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
CID 106084327
N-[(3-methylcyclopentyl)methyl]-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106089929
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106086341
N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]propan-2-amine
CID 104969148
N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106083874
N-(4-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106060794
N-(cyclobutylmethyl)-N-ethyl-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 107402936
N-(1-cyclobutylethyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 114142335
2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081448
5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106078485
N-(1-cyclobutylethyl)-5-(ethylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106084907
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
CID 106081527

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide (CID 106086267) is 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide is CC(C)NCc1cc(S(=O)(=O)NC2CCSC2)c[nH]1.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide?
The InChIKey is UBBZUEAFLPDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-9(2)13-6-11-5-12(7-14-11)19(16,17)15-10-3-4-18-8-10/h5,7,9-10,13-15H,3-4,6,8H2,1-2H3.
What are the key properties of 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide?
5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide has a molecular weight of 303.45 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).