1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine

C39H40Br2Cl4N2O2S — CID 161355978

IUPAC1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
SMILESCc1ccc(Cl)cc1C.Cc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2CN)cc1.Clc1ccc(CBr)c(CBr)c1.Clc1ccc2c(c1)CNC2
InChIInChI=1S/C15H16ClNO2S.C8H7Br2Cl.C8H8ClN.C8H9Cl/c1-11-2-6-15(7-3-11)20(18,19)10-12-4-5-14(16)8-13(12)9-17;9-4-6-1-2-8(11)3-7(6)5-10;9-8-2-1-6-4-10-5-7(6)3-8;1-6-3-4-8(9)5-7(6)2/h2-8H,9-10,17H2,1H3;1-3H,4-5H2;1-3,10H,4-5H2;3-5H,1-2H3
InChIKeyVONYEJQMCXYBDP-UHFFFAOYSA-N
MW902.45 g/mol
LogP12.11
Rot. Bonds6

About 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine

1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine (PubChem CID 161355978) has the molecular formula C39H40Br2Cl4N2O2S and a molecular weight of 902.45 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
PubChem CID161355978
Molecular FormulaC39H40Br2Cl4N2O2S
Molecular Weight902.45 g/mol
Exact Mass897.99
IUPAC Name1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
SMILESCc1ccc(Cl)cc1C.Cc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2CN)cc1.Clc1ccc(CBr)c(CBr)c1.Clc1ccc2c(c1)CNC2
InChIInChI=1S/C15H16ClNO2S.C8H7Br2Cl.C8H8ClN.C8H9Cl/c1-11-2-6-15(7-3-11)20(18,19)10-12-4-5-14(16)8-13(12)9-17;9-4-6-1-2-8(11)3-7(6)5-10;9-8-2-1-6-4-10-5-7(6)3-8;1-6-3-4-8(9)5-7(6)2/h2-8H,9-10,17H2,1H3;1-3H,4-5H2;1-3,10H,4-5H2;3-5H,1-2H3
InChIKeyVONYEJQMCXYBDP-UHFFFAOYSA-N
XLogP12.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.45
LogP ≤ 512.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine with MolForge

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Related Compounds

1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene
CID 173074233
[5-fluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697774
[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluorophenyl]methanamine
CID 64697361
2,3-bis(bromomethyl)-1,4-difluorobenzene;4,7-difluoro-2,3-dihydro-1H-isoindole;1,4-difluoro-2,3-dimethylbenzene;[3,6-difluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 158192684
[2-[(4-chlorophenyl)sulfonylmethyl]-4-fluorophenyl]methanamine
CID 64763606
[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486133
[2-[(2,5-dichlorophenyl)sulfonylmethyl]-5-fluorophenyl]methanamine
CID 64697782
3,6-dichloro-4-[(4-methylphenyl)sulfonylmethyl]pyridazine
CID 10925155
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771
N-(2,3-dihydro-1H-isoindol-5-yl)-4-methylbenzenesulfonamide
CID 169371529
4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
CID 130466990
4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline
CID 64768886

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
The IUPAC name of 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine (CID 161355978) is 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine.
What is the SMILES notation for 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
The canonical SMILES for 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine is Cc1ccc(Cl)cc1C.Cc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2CN)cc1.Clc1ccc(CBr)c(CBr)c1.Clc1ccc2c(c1)CNC2.
What is the InChIKey of 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
The InChIKey is VONYEJQMCXYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S.C8H7Br2Cl.C8H8ClN.C8H9Cl/c1-11-2-6-15(7-3-11)20(18,19)10-12-4-5-14(16)8-13(12)9-17;9-4-6-1-2-8(11)3-7(6)5-10;9-8-2-1-6-4-10-5-7(6)3-8;1-6-3-4-8(9)5-7(6)2/h2-8H,9-10,17H2,1H3;1-3H,4-5H2;1-3,10H,4-5H2;3-5H,1-2H3.
What are the key properties of 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine?
1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine has a molecular weight of 902.45 g/mol, XLogP of 12.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)-4-chlorobenzene;5-chloro-2,3-dihydro-1H-isoindole;4-chloro-1,2-dimethylbenzene;[5-chloro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine is sourced from PubChem (CID 161355978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).