1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone

C14H18N2O5S — CID 100760116

IUPAC1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1NCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C14H18N2O5S/c1-10(17)12-7-11(16(18)19)3-4-13(12)15-8-14(5-6-14)9-22(2,20)21/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyXHSXJQMVUFBLFG-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.03
Rot. Bonds7

About 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone

1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone (PubChem CID 100760116) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone
PubChem CID100760116
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1NCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C14H18N2O5S/c1-10(17)12-7-11(16(18)19)3-4-13(12)15-8-14(5-6-14)9-22(2,20)21/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyXHSXJQMVUFBLFG-UHFFFAOYSA-N
XLogP2.03
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.03
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

2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
CID 133405752
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321
3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
CID 119052262
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
CID 80738165
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone (CID 100760116) is 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1NCC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone?
The InChIKey is XHSXJQMVUFBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-10(17)12-7-11(16(18)19)3-4-13(12)15-8-14(5-6-14)9-22(2,20)21/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone?
1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone has a molecular weight of 326.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone is sourced from PubChem (CID 100760116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).