N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide

C18H19F2N3O3S — CID 119485876

IUPACN-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESNCC1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)C1
InChIInChI=1S/C18H19F2N3O3S/c19-16-5-4-15(9-17(16)20)27(25,26)22-14-3-1-2-13(8-14)18(24)23-7-6-12(10-21)11-23/h1-5,8-9,12,22H,6-7,10-11,21H2
InChIKeyWZCZCOHYPVXCLI-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.19
Rot. Bonds5

About N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide

N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 119485876) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID119485876
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC NameN-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESNCC1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)C1
InChIInChI=1S/C18H19F2N3O3S/c19-16-5-4-15(9-17(16)20)27(25,26)22-14-3-1-2-13(8-14)18(24)23-7-6-12(10-21)11-23/h1-5,8-9,12,22H,6-7,10-11,21H2
InChIKeyWZCZCOHYPVXCLI-UHFFFAOYSA-N
XLogP2.19
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 119375503
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119484922
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855
3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
CID 119579238
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119486880
3-fluoro-4-methyl-N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 56544184
N-(3,4-difluorophenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063341
4-bromo-N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 112771542
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide
CID 119485029
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide (CID 119485876) is N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide is NCC1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)C1.
What is the InChIKey of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is WZCZCOHYPVXCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c19-16-5-4-15(9-17(16)20)27(25,26)22-14-3-1-2-13(8-14)18(24)23-7-6-12(10-21)11-23/h1-5,8-9,12,22H,6-7,10-11,21H2.
What are the key properties of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide?
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 395.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 119485876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).