N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

C14H17FN2O2S — CID 110416259

IUPACN-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(F)c(C)c2)c(C)[nH]1
InChIInChI=1S/C14H17FN2O2S/c1-9-6-13(4-5-14(9)15)20(18,19)16-8-12-7-10(2)17-11(12)3/h4-7,16-17H,8H2,1-3H3
InChIKeyBWEIOIYVLRFUGD-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.56
Rot. Bonds4

About N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 110416259) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID110416259
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC NameN-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(F)c(C)c2)c(C)[nH]1
InChIInChI=1S/C14H17FN2O2S/c1-9-6-13(4-5-14(9)15)20(18,19)16-8-12-7-10(2)17-11(12)3/h4-7,16-17H,8H2,1-3H3
InChIKeyBWEIOIYVLRFUGD-UHFFFAOYSA-N
XLogP2.56
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]benzenesulfonamide
CID 110416248
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110780736
4-fluoro-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 110291434
4-fluoro-3-methyl-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 9188282
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
3-chloro-N-[(4-chloro-2-methylphenyl)methyl]-4-fluorobenzenesulfonamide
CID 3830698
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110641956
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
N-[(4-ethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 95970982
3-fluoro-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 54896485
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide (CID 110416259) is N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccc(F)c(C)c2)c(C)[nH]1.
What is the InChIKey of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is BWEIOIYVLRFUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-9-6-13(4-5-14(9)15)20(18,19)16-8-12-7-10(2)17-11(12)3/h4-7,16-17H,8H2,1-3H3.
What are the key properties of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 296.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 110416259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).