4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine

C16H14Cl2N2O4S — CID 133401841

IUPAC4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
SMILESCS(=O)(=O)c1cc(NC2CCc3c2ccc(Cl)c3Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N2O4S/c1-25(23,24)15-8-9(2-7-14(15)20(21)22)19-13-6-4-11-10(13)3-5-12(17)16(11)18/h2-3,5,7-8,13,19H,4,6H2,1H3
InChIKeyFYFVJVVSHOIHSD-UHFFFAOYSA-N
MW401.27 g/mol
LogP4.40
Rot. Bonds4

About 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine

4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 133401841) has the molecular formula C16H14Cl2N2O4S and a molecular weight of 401.27 g/mol. Its IUPAC name is 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID133401841
Molecular FormulaC16H14Cl2N2O4S
Molecular Weight401.27 g/mol
Exact Mass400.01
IUPAC Name4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
SMILESCS(=O)(=O)c1cc(NC2CCc3c2ccc(Cl)c3Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N2O4S/c1-25(23,24)15-8-9(2-7-14(15)20(21)22)19-13-6-4-11-10(13)3-5-12(17)16(11)18/h2-3,5,7-8,13,19H,4,6H2,1H3
InChIKeyFYFVJVVSHOIHSD-UHFFFAOYSA-N
XLogP4.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 54.40
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

8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one
CID 133439012
6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133401687
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 82863704
1-N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 82865317
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
4,5-dichloro-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 61382890
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine (CID 133401841) is 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine is CS(=O)(=O)c1cc(NC2CCc3c2ccc(Cl)c3Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is FYFVJVVSHOIHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4S/c1-25(23,24)15-8-9(2-7-14(15)20(21)22)19-13-6-4-11-10(13)3-5-12(17)16(11)18/h2-3,5,7-8,13,19H,4,6H2,1H3.
What are the key properties of 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine?
4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 401.27 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 133401841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).