N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide

C12H17N3O4S — CID 75432011

IUPACN-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(N2CCC(NS(C)(=O)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-9-3-4-11(12(7-9)15(16)17)14-6-5-10(8-14)13-20(2,18)19/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyMWMPMPWYEWRYGL-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.03
Rot. Bonds4

About N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide

N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 75432011) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID75432011
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(N2CCC(NS(C)(=O)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-9-3-4-11(12(7-9)15(16)17)14-6-5-10(8-14)13-20(2,18)19/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyMWMPMPWYEWRYGL-UHFFFAOYSA-N
XLogP1.03
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 100640943
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]methanesulfonamide
CID 95629495

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide (CID 75432011) is N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide is Cc1ccc(N2CCC(NS(C)(=O)=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MWMPMPWYEWRYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-3-4-11(12(7-9)15(16)17)14-6-5-10(8-14)13-20(2,18)19/h3-4,7,10,13H,5-6,8H2,1-2H3.
What are the key properties of N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide?
N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 75432011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).