4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine

C15H23N3O4S — CID 133414391

IUPAC4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC1CN(C(C)C)CC1Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-10(2)17-8-11(3)13(9-17)16-12-6-5-7-14(23(4,21)22)15(12)18(19)20/h5-7,10-11,13,16H,8-9H2,1-4H3
InChIKeySRHARSHIRLHFGE-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.14
Rot. Bonds5

About 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine

4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine (PubChem CID 133414391) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine
PubChem CID133414391
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC1CN(C(C)C)CC1Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-10(2)17-8-11(3)13(9-17)16-12-6-5-7-14(23(4,21)22)15(12)18(19)20/h5-7,10-11,13,16H,8-9H2,1-4H3
InChIKeySRHARSHIRLHFGE-UHFFFAOYSA-N
XLogP2.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.14
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-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
CID 133393707
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133413807
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
CID 133414301
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine (CID 133414391) is 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine is CC1CN(C(C)C)CC1Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The InChIKey is SRHARSHIRLHFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-10(2)17-8-11(3)13(9-17)16-12-6-5-7-14(23(4,21)22)15(12)18(19)20/h5-7,10-11,13,16H,8-9H2,1-4H3.
What are the key properties of 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine?
4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine has a molecular weight of 341.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 133414391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).