3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide

C20H25N3O3S — CID 119485029

IUPAC3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(C(=O)N2CCC(CN)C2)c1)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c1-15(17-6-3-2-4-7-17)22-27(25,26)19-9-5-8-18(12-19)20(24)23-11-10-16(13-21)14-23/h2-9,12,15-16,22H,10-11,13-14,21H2,1H3
InChIKeyDEIYEWUWCLANBT-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.15
Rot. Bonds6

About 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 119485029) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide
PubChem CID119485029
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(C(=O)N2CCC(CN)C2)c1)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c1-15(17-6-3-2-4-7-17)22-27(25,26)19-9-5-8-18(12-19)20(24)23-11-10-16(13-21)14-23/h2-9,12,15-16,22H,10-11,13-14,21H2,1H3
InChIKeyDEIYEWUWCLANBT-UHFFFAOYSA-N
XLogP2.15
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
N-(1-phenylethyl)-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
CID 78902809
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119412500
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119484922
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 26004005
3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 26004001
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119423037
3-(2,2-dimethylmorpholine-4-carbonyl)-N-(1-phenylethyl)benzenesulfonamide
CID 78869425
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
CID 74246694

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide (CID 119485029) is 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1cccc(C(=O)N2CCC(CN)C2)c1)c1ccccc1.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is DEIYEWUWCLANBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15(17-6-3-2-4-7-17)22-27(25,26)19-9-5-8-18(12-19)20(24)23-11-10-16(13-21)14-23/h2-9,12,15-16,22H,10-11,13-14,21H2,1H3.
What are the key properties of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide?
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 119485029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).