2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine

C19H25FN4O2S — CID 174375039

IUPAC2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine
SMILESCNc1cc(NC)c(S(=O)(=O)C2NCCC2c2ccc(F)cc2)c(NC)c1
InChIInChI=1S/C19H25FN4O2S/c1-21-14-10-16(22-2)18(17(11-14)23-3)27(25,26)19-15(8-9-24-19)12-4-6-13(20)7-5-12/h4-7,10-11,15,19,21-24H,8-9H2,1-3H3
InChIKeyPCPWTOXQEJJCAH-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.83
Rot. Bonds6

About 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine

2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine (PubChem CID 174375039) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine
PubChem CID174375039
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine
SMILESCNc1cc(NC)c(S(=O)(=O)C2NCCC2c2ccc(F)cc2)c(NC)c1
InChIInChI=1S/C19H25FN4O2S/c1-21-14-10-16(22-2)18(17(11-14)23-3)27(25,26)19-15(8-9-24-19)12-4-6-13(20)7-5-12/h4-7,10-11,15,19,21-24H,8-9H2,1-3H3
InChIKeyPCPWTOXQEJJCAH-UHFFFAOYSA-N
XLogP2.83
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
The IUPAC name of 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine (CID 174375039) is 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine.
What is the SMILES notation for 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
The canonical SMILES for 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine is CNc1cc(NC)c(S(=O)(=O)C2NCCC2c2ccc(F)cc2)c(NC)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
The InChIKey is PCPWTOXQEJJCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-21-14-10-16(22-2)18(17(11-14)23-3)27(25,26)19-15(8-9-24-19)12-4-6-13(20)7-5-12/h4-7,10-11,15,19,21-24H,8-9H2,1-3H3.
What are the key properties of 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine?
2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine has a molecular weight of 392.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)pyrrolidin-2-yl]sulfonyl-1-N,3-N,5-N-trimethylbenzene-1,3,5-triamine is sourced from PubChem (CID 174375039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).