(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone

C22H27N3O3S — CID 56503432

IUPAC(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCC(Nc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3S/c1-16(2)11-13-29-21-9-8-17(14-20(21)25(27)28)22(26)24-12-10-19(15-24)23-18-6-4-3-5-7-18/h3-9,14,16,19,23H,10-13,15H2,1-2H3
InChIKeyQGGMYNGAACLTIT-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.06
Rot. Bonds8

About (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone

(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone (PubChem CID 56503432) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
PubChem CID56503432
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCC(Nc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3S/c1-16(2)11-13-29-21-9-8-17(14-20(21)25(27)28)22(26)24-12-10-19(15-24)23-18-6-4-3-5-7-18/h3-9,14,16,19,23H,10-13,15H2,1-2H3
InChIKeyQGGMYNGAACLTIT-UHFFFAOYSA-N
XLogP5.06
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.06
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

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 119632528
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 29304903
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877

Frequently Asked Questions

What is the IUPAC name of (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone (CID 56503432) is (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone is CC(C)CCSc1ccc(C(=O)N2CCC(Nc3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
The InChIKey is QGGMYNGAACLTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16(2)11-13-29-21-9-8-17(14-20(21)25(27)28)22(26)24-12-10-19(15-24)23-18-6-4-3-5-7-18/h3-9,14,16,19,23H,10-13,15H2,1-2H3.
What are the key properties of (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone has a molecular weight of 413.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone is sourced from PubChem (CID 56503432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).