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

C15H21N3O4S — CID 146088174

IUPAC1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCN(C2CC2)C1
InChIInChI=1S/C15H21N3O4S/c1-16(12-7-8-17(10-12)11-3-4-11)14-6-5-13(23(2,21)22)9-15(14)18(19)20/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyHVCNOHUGHSLJCM-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.67
Rot. Bonds5

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

1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 146088174) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID146088174
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCN(C2CC2)C1
InChIInChI=1S/C15H21N3O4S/c1-16(12-7-8-17(10-12)11-3-4-11)14-6-5-13(23(2,21)22)9-15(14)18(19)20/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyHVCNOHUGHSLJCM-UHFFFAOYSA-N
XLogP1.67
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
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

4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 67126387
N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine
CID 133315995
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67126438
N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 17420233

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (CID 146088174) is 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is CN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCN(C2CC2)C1.
What is the InChIKey of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is HVCNOHUGHSLJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-16(12-7-8-17(10-12)11-3-4-11)14-6-5-13(23(2,21)22)9-15(14)18(19)20/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 339.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 146088174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).