5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine

C22H30BrNO2S — CID 70208605

IUPAC5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine
SMILESCCCNCCC.O=S(=O)(Cc1ccc2c(c1)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S.C6H15N/c17-15-6-8-16(9-7-15)20(18,19)11-12-4-5-13-2-1-3-14(13)10-12;1-3-5-7-6-4-2/h4-10H,1-3,11H2;7H,3-6H2,1-2H3
InChIKeyOENVAGQOHNWJNS-UHFFFAOYSA-N
MW452.46 g/mol
LogP5.31
Rot. Bonds7

About 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine

5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine (PubChem CID 70208605) has the molecular formula C22H30BrNO2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine
PubChem CID70208605
Molecular FormulaC22H30BrNO2S
Molecular Weight452.46 g/mol
Exact Mass451.12
IUPAC Name5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine
SMILESCCCNCCC.O=S(=O)(Cc1ccc2c(c1)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S.C6H15N/c17-15-6-8-16(9-7-15)20(18,19)11-12-4-5-13-2-1-3-14(13)10-12;1-3-5-7-6-4-2/h4-10H,1-3,11H2;7H,3-6H2,1-2H3
InChIKeyOENVAGQOHNWJNS-UHFFFAOYSA-N
XLogP5.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene
CID 70208606
N-(2,3-dihydro-1H-inden-5-ylmethyl)propan-1-amine
CID 43163737
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710
7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67228381
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-propylpropan-2-amine
CID 64647431
7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882673
6-butylsulfonyl-1,2,3,4-tetrahydronaphthalene
CID 158665045
N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride
CID 69241138
N'-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]-N-ethylethane-1,2-diamine
CID 115205974
N-ethyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43212855
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 113101493

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine?
The IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine (CID 70208605) is 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine is CCCNCCC.O=S(=O)(Cc1ccc2c(c1)CCC2)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine?
The InChIKey is OENVAGQOHNWJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S.C6H15N/c17-15-6-8-16(9-7-15)20(18,19)11-12-4-5-13-2-1-3-14(13)10-12;1-3-5-7-6-4-2/h4-10H,1-3,11H2;7H,3-6H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine?
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine has a molecular weight of 452.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine is sourced from PubChem (CID 70208605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).