N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C14H21N3O5S — CID 4781044

IUPACN-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOCC(C)Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5S/c1-11(10-22-2)15-13-6-5-12(9-14(13)17(18)19)23(20,21)16-7-3-4-8-16/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3
InChIKeyQZDGODJFBHEFKG-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.83
Rot. Bonds7

About N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 4781044) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID4781044
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC NameN-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOCC(C)Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5S/c1-11(10-22-2)15-13-6-5-12(9-14(13)17(18)19)23(20,21)16-7-3-4-8-16/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3
InChIKeyQZDGODJFBHEFKG-UHFFFAOYSA-N
XLogP1.83
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 4781044) is N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is COCC(C)Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is QZDGODJFBHEFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-11(10-22-2)15-13-6-5-12(9-14(13)17(18)19)23(20,21)16-7-3-4-8-16/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 343.41 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 4781044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).