1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

C15H21N3O4S — CID 133347843

IUPAC1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCC1CC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CN1C1CC1
InChIInChI=1S/C15H21N3O4S/c1-10-7-11(9-17(10)12-3-4-12)16-14-6-5-13(23(2,21)22)8-15(14)18(19)20/h5-6,8,10-12,16H,3-4,7,9H2,1-2H3
InChIKeyYNHICKVIVISMFZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.04
Rot. Bonds5

About 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 133347843) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID133347843
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCC1CC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CN1C1CC1
InChIInChI=1S/C15H21N3O4S/c1-10-7-11(9-17(10)12-3-4-12)16-14-6-5-13(23(2,21)22)8-15(14)18(19)20/h5-6,8,10-12,16H,3-4,7,9H2,1-2H3
InChIKeyYNHICKVIVISMFZ-UHFFFAOYSA-N
XLogP2.04
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.04
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

methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133347863
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
CID 24607590
1-cyclopropyl-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 103114661
4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103710907
N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81465828
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (CID 133347843) is 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is CC1CC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CN1C1CC1.
What is the InChIKey of 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is YNHICKVIVISMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-10-7-11(9-17(10)12-3-4-12)16-14-6-5-13(23(2,21)22)8-15(14)18(19)20/h5-6,8,10-12,16H,3-4,7,9H2,1-2H3.
What are the key properties of 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 339.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 133347843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).