N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide

C13H17FN4O2S — CID 106090095

IUPACN-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)Nc2ccncc2F)c[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-9(2)16-6-10-5-11(7-17-10)21(19,20)18-13-3-4-15-8-12(13)14/h3-5,7-9,16-17H,6H2,1-2H3,(H,15,18)
InChIKeyDACIJVVCRIYCTI-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.85
Rot. Bonds6

About N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide

N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide (PubChem CID 106090095) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
PubChem CID106090095
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC NameN-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)Nc2ccncc2F)c[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-9(2)16-6-10-5-11(7-17-10)21(19,20)18-13-3-4-15-8-12(13)14/h3-5,7-9,16-17H,6H2,1-2H3,(H,15,18)
InChIKeyDACIJVVCRIYCTI-UHFFFAOYSA-N
XLogP1.85
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106030787
N-(4-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106060794
N-(3-fluoro-4-pyridinyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 107595222
5-(aminomethyl)-N-(4-methyl-3-pyridinyl)-1H-pyrrole-3-sulfonamide
CID 114141286
N-(3-fluoro-4-pyridinyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106090021
3-(1-aminoethyl)-N-(3-fluoro-4-pyridinyl)benzenesulfonamide
CID 107595189
N-(3-fluoro-4-pyridinyl)-4-hydroxybenzenesulfonamide
CID 107595237
3-bromo-N-(3-fluoro-4-pyridinyl)benzenesulfonamide
CID 103943790
5-bromo-N-(3-fluoro-4-pyridinyl)pyridine-3-sulfonamide
CID 103943788
N-(3-fluoro-4-pyridinyl)-4-(propylamino)benzenesulfonamide
CID 107595393
5-(methylaminomethyl)-N-(1-pyridin-3-ylethyl)-1H-pyrrole-3-sulfonamide
CID 106021006
4-acetyl-N-(3-fluoro-4-pyridinyl)benzenesulfonamide
CID 103862771

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide (CID 106090095) is N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide is CC(C)NCc1cc(S(=O)(=O)Nc2ccncc2F)c[nH]1.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
The InChIKey is DACIJVVCRIYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-9(2)16-6-10-5-11(7-17-10)21(19,20)18-13-3-4-15-8-12(13)14/h3-5,7-9,16-17H,6H2,1-2H3,(H,15,18).
What are the key properties of N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide?
N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106090095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).