1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone

C14H19N3O5S — CID 100760294

IUPAC1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(NC[C@@H]2CCN(S(C)(=O)=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-10(18)13-7-12(3-4-14(13)17(19)20)15-8-11-5-6-16(9-11)23(2,21)22/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyBHVQJQAREHPEQM-NSHDSACASA-N
MW341.39 g/mol
LogP1.49
Rot. Bonds6

About 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone

1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone (PubChem CID 100760294) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone
PubChem CID100760294
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(NC[C@@H]2CCN(S(C)(=O)=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-10(18)13-7-12(3-4-14(13)17(19)20)15-8-11-5-6-16(9-11)23(2,21)22/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyBHVQJQAREHPEQM-NSHDSACASA-N
XLogP1.49
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.49
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

1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
CID 100759288
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
CID 63244434
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133275217
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone (CID 100760294) is 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone is CC(=O)c1cc(NC[C@@H]2CCN(S(C)(=O)=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone?
The InChIKey is BHVQJQAREHPEQM-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-10(18)13-7-12(3-4-14(13)17(19)20)15-8-11-5-6-16(9-11)23(2,21)22/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone?
1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone has a molecular weight of 341.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 100760294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).