[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride

C20H22ClN3O4S — CID 119483832

IUPAC[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)N2CCC(CN)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C20H21N3O4S.ClH/c1-28-18-7-6-14(10-17(18)23(26)27)19(24)15-4-2-3-5-16(15)20(25)22-9-8-13(11-21)12-22;/h2-7,10,13H,8-9,11-12,21H2,1H3;1H
InChIKeySDDSJXFCBNRJFC-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.39
Rot. Bonds6

About [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride

[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride (PubChem CID 119483832) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
PubChem CID119483832
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)N2CCC(CN)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C20H21N3O4S.ClH/c1-28-18-7-6-14(10-17(18)23(26)27)19(24)15-4-2-3-5-16(15)20(25)22-9-8-13(11-21)12-22;/h2-7,10,13H,8-9,11-12,21H2,1H3;1H
InChIKeySDDSJXFCBNRJFC-UHFFFAOYSA-N
XLogP3.39
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
CID 32905063
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride
CID 119423120
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933

Frequently Asked Questions

What is the IUPAC name of [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride (CID 119483832) is [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride is CSc1ccc(C(=O)c2ccccc2C(=O)N2CCC(CN)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is SDDSJXFCBNRJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S.ClH/c1-28-18-7-6-14(10-17(18)23(26)27)19(24)15-4-2-3-5-16(15)20(25)22-9-8-13(11-21)12-22;/h2-7,10,13H,8-9,11-12,21H2,1H3;1H.
What are the key properties of [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 435.93 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119483832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).