N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline

C44H36Br4N4O4S2 — CID 139065703

IUPACN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline
SMILESCc1ccc(NCc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)c(Br)c1.Cc1ccc(NCc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/2C22H18Br2N2O2S/c2*1-15-11-12-19(18(23)13-15)25-14-21-22(24)17-9-5-6-10-20(17)26(21)29(27,28)16-7-3-2-4-8-16/h2*2-13,25H,14H2,1H3
InChIKeyKYKQTIGJGDNVIN-UHFFFAOYSA-N
MW1068.55 g/mol
LogP12.65
Rot. Bonds10

About N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline

N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline (PubChem CID 139065703) has the molecular formula C44H36Br4N4O4S2 and a molecular weight of 1068.55 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline
PubChem CID139065703
Molecular FormulaC44H36Br4N4O4S2
Molecular Weight1068.55 g/mol
Exact Mass1063.89
IUPAC NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline
SMILESCc1ccc(NCc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)c(Br)c1.Cc1ccc(NCc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/2C22H18Br2N2O2S/c2*1-15-11-12-19(18(23)13-15)25-14-21-22(24)17-9-5-6-10-20(17)26(21)29(27,28)16-7-3-2-4-8-16/h2*2-13,25H,14H2,1H3
InChIKeyKYKQTIGJGDNVIN-UHFFFAOYSA-N
XLogP12.65
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.55
LogP ≤ 512.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromo-N-[2-[2-[[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-1H-indol-2-yl]-(4-nitrophenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 145950208
4-bromo-N-[2-[2-[[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-1H-indol-2-yl]-(4-fluorophenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 145954433
N-[2-[2-[(4-bromophenyl)-[3-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1H-indol-2-yl]methyl]-1H-indol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 145956423
4-bromo-N-[2-[2-[[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-1H-indol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 145959349
N-[(3-Bromo-1-phenylsulfonyl-1H-indol-2-yl)methyl]-4-fluoroaniline
CID 139049756
N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline
CID 12123579
2-Bromo-N-[3-bromo-N-(phenylsulfonyl)indol-2-ylmethyl]aniline
CID 5237236
Benzyl[3-bromo-1-(phenylsulfonyl)indol-2-ylmethyl]tolylamine
CID 5238463
N-{[3-Bromo-1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide
CID 11730859
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide
CID 123586745
N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 139039349
(E)-N,N'-Bis[2-(5-bromo-1H-indol-3-yl)ethyl]-N,N'-(but-2-ene-1,4-diyl)bis(4-methylbenzenesulfonamide)
CID 139082273

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline?
The IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline (CID 139065703) is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline.
What is the SMILES notation for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline?
The canonical SMILES for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline is Cc1ccc(NCc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)c(Br)c1.Cc1ccc(NCc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline?
The InChIKey is KYKQTIGJGDNVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18Br2N2O2S/c2*1-15-11-12-19(18(23)13-15)25-14-21-22(24)17-9-5-6-10-20(17)26(21)29(27,28)16-7-3-2-4-8-16/h2*2-13,25H,14H2,1H3.
What are the key properties of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline?
N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline has a molecular weight of 1068.55 g/mol, XLogP of 12.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromo-4-methylaniline is sourced from PubChem (CID 139065703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).