3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide

C20H25N3O3S — CID 119483403

IUPAC3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC(CN)C3)c2)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-6-8-18(9-7-15)22(2)27(25,26)19-5-3-4-17(12-19)20(24)23-11-10-16(13-21)14-23/h3-9,12,16H,10-11,13-14,21H2,1-2H3
InChIKeyUFUKPVAYRCWADH-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.24
Rot. Bonds5

About 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 119483403) 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-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID119483403
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC(CN)C3)c2)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-6-8-18(9-7-15)22(2)27(25,26)19-5-3-4-17(12-19)20(24)23-11-10-16(13-21)14-23/h3-9,12,16H,10-11,13-14,21H2,1-2H3
InChIKeyUFUKPVAYRCWADH-UHFFFAOYSA-N
XLogP2.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(dimethylamino)piperidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 56561398
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855
N-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55884632
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
N-[4-(3-aminopiperidine-1-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119380856
[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
CID 74246694
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119411388
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
N-methyl-3-[3-(oxan-4-yl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71909879
2-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 119483296

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 119483403) is 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC(CN)C3)c2)cc1.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is UFUKPVAYRCWADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15-6-8-18(9-7-15)22(2)27(25,26)19-5-3-4-17(12-19)20(24)23-11-10-16(13-21)14-23/h3-9,12,16H,10-11,13-14,21H2,1-2H3.
What are the key properties of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 119483403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).