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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Related Compounds

N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 4782409
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
3-amino-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide
CID 145953734
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4841799
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
2-({2-Nitro-4-[(3-nitrophenyl)sulfonyl]phenyl}amino)ethanol
CID 2850596
4-[(3-Nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine
CID 3779124
N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 4578832
N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 4811318

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).