3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide

C23H30FN5O4S — CID 89165483

IUPAC3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(CO)C2)c(C(=O)N2CCN(c3ccc(N)c(F)c3)CC2)c1
InChIInChI=1S/C23H30FN5O4S/c1-26-34(32,33)18-3-5-22(29-7-6-16(14-29)15-30)19(13-18)23(31)28-10-8-27(9-11-28)17-2-4-21(25)20(24)12-17/h2-5,12-13,16,26,30H,6-11,14-15,25H2,1H3
InChIKeyRTNAVNZUJOJWOX-UHFFFAOYSA-N
MW491.59 g/mol
LogP1.10
Rot. Bonds6

About 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide

3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide (PubChem CID 89165483) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
PubChem CID89165483
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(CO)C2)c(C(=O)N2CCN(c3ccc(N)c(F)c3)CC2)c1
InChIInChI=1S/C23H30FN5O4S/c1-26-34(32,33)18-3-5-22(29-7-6-16(14-29)15-30)19(13-18)23(31)28-10-8-27(9-11-28)17-2-4-21(25)20(24)12-17/h2-5,12-13,16,26,30H,6-11,14-15,25H2,1H3
InChIKeyRTNAVNZUJOJWOX-UHFFFAOYSA-N
XLogP1.10
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 112624080
3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 143013351
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
3-[4-(3-fluoro-4-methylphenyl)piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 71163796
4-(3-hydroxypiperidin-1-yl)-N-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 59793510
4-[4-(hydroxymethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146860
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde
CID 87830399
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
4-amino-3-(4-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 82899314

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide (CID 89165483) is 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(CO)C2)c(C(=O)N2CCN(c3ccc(N)c(F)c3)CC2)c1.
What is the InChIKey of 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is RTNAVNZUJOJWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-26-34(32,33)18-3-5-22(29-7-6-16(14-29)15-30)19(13-18)23(31)28-10-8-27(9-11-28)17-2-4-21(25)20(24)12-17/h2-5,12-13,16,26,30H,6-11,14-15,25H2,1H3.
What are the key properties of 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 491.59 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 89165483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).