1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

C17H18BrN3O4S — CID 133413807

IUPAC1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(NC2CCN(c3ccc(Br)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18BrN3O4S/c1-26(24,25)16-4-2-3-15(17(16)21(22)23)19-13-9-10-20(11-13)14-7-5-12(18)6-8-14/h2-8,13,19H,9-11H2,1H3
InChIKeyJCULXMUMFULHKZ-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.45
Rot. Bonds5

About 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 133413807) has the molecular formula C17H18BrN3O4S and a molecular weight of 440.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID133413807
Molecular FormulaC17H18BrN3O4S
Molecular Weight440.32 g/mol
Exact Mass439.02
IUPAC Name1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(NC2CCN(c3ccc(Br)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18BrN3O4S/c1-26(24,25)16-4-2-3-15(17(16)21(22)23)19-13-9-10-20(11-13)14-7-5-12(18)6-8-14/h2-8,13,19H,9-11H2,1H3
InChIKeyJCULXMUMFULHKZ-UHFFFAOYSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.45
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

1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414404
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
CID 133414052
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
CID 133432584
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
CID 133414078
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 133414391
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
N-(2-methyl-6-nitrophenyl)-1-phenylpyrrolidin-3-amine
CID 133292303

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (CID 133413807) is 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is CS(=O)(=O)c1cccc(NC2CCN(c3ccc(Br)cc3)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is JCULXMUMFULHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4S/c1-26(24,25)16-4-2-3-15(17(16)21(22)23)19-13-9-10-20(11-13)14-7-5-12(18)6-8-14/h2-8,13,19H,9-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 440.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 133413807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).