N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline

C17H17BrN2O4S — CID 133402303

IUPACN-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCC2(c3ccccc3Br)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O4S/c1-25(23,24)16-10-12(6-7-15(16)20(21)22)19-11-17(8-9-17)13-4-2-3-5-14(13)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeySORPAYBIMMTHMZ-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.90
Rot. Bonds6

About N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline

N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133402303) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133402303
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC NameN-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCC2(c3ccccc3Br)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O4S/c1-25(23,24)16-10-12(6-7-15(16)20(21)22)19-11-17(8-9-17)13-4-2-3-5-14(13)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeySORPAYBIMMTHMZ-UHFFFAOYSA-N
XLogP3.90
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.90
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-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401643
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133473871
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272
4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133400773
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline (CID 133402303) is N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline is CS(=O)(=O)c1cc(NCC2(c3ccccc3Br)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is SORPAYBIMMTHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-25(23,24)16-10-12(6-7-15(16)20(21)22)19-11-17(8-9-17)13-4-2-3-5-14(13)18/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline?
N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 425.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133402303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).