5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide

C12H13F2N3O2S — CID 106065156

IUPAC5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2cc(F)ccc2F)c[nH]1
InChIInChI=1S/C12H13F2N3O2S/c13-9-1-2-12(14)8(3-9)6-17-20(18,19)11-4-10(5-15)16-7-11/h1-4,7,16-17H,5-6,15H2
InChIKeyZKSKNTTWMPXJLY-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.23
Rot. Bonds5

About 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide

5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide (PubChem CID 106065156) has the molecular formula C12H13F2N3O2S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide
PubChem CID106065156
Molecular FormulaC12H13F2N3O2S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2cc(F)ccc2F)c[nH]1
InChIInChI=1S/C12H13F2N3O2S/c13-9-1-2-12(14)8(3-9)6-17-20(18,19)11-4-10(5-15)16-7-11/h1-4,7,16-17H,5-6,15H2
InChIKeyZKSKNTTWMPXJLY-UHFFFAOYSA-N
XLogP1.23
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-N-[(2-chlorophenyl)methyl]-1H-pyrrole-3-sulfonamide
CID 106058647
4-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110780979
N-[(2,5-difluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 63373518
3-chloro-N-[(2,5-difluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 25047062
3-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110781006
5-(aminomethyl)-N-(1H-pyrazol-4-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 114137503
5-(aminomethyl)-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrole-3-sulfonamide
CID 106076457
4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide
CID 106065157
5-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1H-pyrrole-3-sulfonamide
CID 106077320
5-(aminomethyl)-N-(4-bromo-2,6-difluorophenyl)-1H-pyrrole-3-sulfonamide
CID 106066663
5-(aminomethyl)-N-(2-chloro-4,6-difluorophenyl)-1H-pyrrole-3-sulfonamide
CID 106074619
5-(aminomethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1H-pyrrole-3-sulfonamide
CID 102915798

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide (CID 106065156) is 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide is NCc1cc(S(=O)(=O)NCc2cc(F)ccc2F)c[nH]1.
What is the InChIKey of 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide?
The InChIKey is ZKSKNTTWMPXJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S/c13-9-1-2-12(14)8(3-9)6-17-20(18,19)11-4-10(5-15)16-7-11/h1-4,7,16-17H,5-6,15H2.
What are the key properties of 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide?
5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide has a molecular weight of 301.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106065156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).