1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

C19H23N3O4S — CID 133414405

IUPAC1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCC1CC(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CN1Cc1ccccc1
InChIInChI=1S/C19H23N3O4S/c1-14-11-16(13-21(14)12-15-7-4-3-5-8-15)20-17-9-6-10-18(27(2,25)26)19(17)22(23)24/h3-10,14,16,20H,11-13H2,1-2H3
InChIKeyMPXGHRILSPRINO-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.07
Rot. Bonds6

About 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 133414405) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID133414405
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCC1CC(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CN1Cc1ccccc1
InChIInChI=1S/C19H23N3O4S/c1-14-11-16(13-21(14)12-15-7-4-3-5-8-15)20-17-9-6-10-18(27(2,25)26)19(17)22(23)24/h3-10,14,16,20H,11-13H2,1-2H3
InChIKeyMPXGHRILSPRINO-UHFFFAOYSA-N
XLogP3.07
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.07
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

N-[2-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]phenyl]methanesulfonamide
CID 112742796
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 133414391
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497
1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133413807
1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide
CID 167761428
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
CID 133414301
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
CID 133393707
1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414404
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (CID 133414405) is 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is CC1CC(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is MPXGHRILSPRINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-14-11-16(13-21(14)12-15-7-4-3-5-8-15)20-17-9-6-10-18(27(2,25)26)19(17)22(23)24/h3-10,14,16,20H,11-13H2,1-2H3.
What are the key properties of 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 389.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 133414405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).