[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C19H21N3O3S — CID 133272125

IUPAC[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCSc1ccc(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-26-16-7-4-14(5-8-16)13-20-15-6-9-18(22(24)25)17(12-15)19(23)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3
InChIKeyRFNDDKLKPZLQBT-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.16
Rot. Bonds6

About [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133272125) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133272125
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCSc1ccc(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-26-16-7-4-14(5-8-16)13-20-15-6-9-18(22(24)25)17(12-15)19(23)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3
InChIKeyRFNDDKLKPZLQBT-UHFFFAOYSA-N
XLogP4.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133406117
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133287037
N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide
CID 30458589
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133351466
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133272125) is [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is CSc1ccc(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is RFNDDKLKPZLQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-26-16-7-4-14(5-8-16)13-20-15-6-9-18(22(24)25)17(12-15)19(23)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3.
What are the key properties of [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 371.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133272125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).