N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide

C44H38Br2N4O4S2 — CID 139039349

IUPACN-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/2C22H19BrN2O2S/c2*1-15-6-12-18(13-7-15)28(26,27)25-22(16-8-10-17(23)11-9-16)20-14-24-21-5-3-2-4-19(20)21/h2*2-14,22,24-25H,1H3/t2*22-/m00/s1
InChIKeyHGUJTFFQRFPSRB-DKHSGRLGSA-N
MW910.75 g/mol
LogP10.61
Rot. Bonds10

About N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide

N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 139039349) has the molecular formula C44H38Br2N4O4S2 and a molecular weight of 910.75 g/mol. Its IUPAC name is N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID139039349
Molecular FormulaC44H38Br2N4O4S2
Molecular Weight910.75 g/mol
Exact Mass908.07
IUPAC NameN-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/2C22H19BrN2O2S/c2*1-15-6-12-18(13-7-15)28(26,27)25-22(16-8-10-17(23)11-9-16)20-14-24-21-5-3-2-4-19(20)21/h2*2-14,22,24-25H,1H3/t2*22-/m00/s1
InChIKeyHGUJTFFQRFPSRB-DKHSGRLGSA-N
XLogP10.61
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.75
LogP ≤ 510.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11396708
4-[2-[(5-bromo-1H-indol-3-yl)methylideneamino]ethyl]benzenesulfonamide
CID 136998788
4-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11201726
4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11407867
4-bromo-N-[3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11750876
1-(2-Bromo-benzenesulfonyl)-3-(S)-1-pyrrolidin-2-ylmethyl-1H-indole
CID 44403052
biphenyl-4-sulfonic acid [2-(1H-indol-3-yl)-1-methyl-ethyl]-amide
CID 3832779
3-{1-[(4-pentylphenyl)sulfonyl]pyrrolidin-3-yl}-1H-indole
CID 24825391
N-[2-[2-[[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-[1-(benzenesulfonyl)indol-3-yl]methyl]-6-bromo-1H-indol-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 44454668
4-bromo-N-[(Z)-1-(1H-indol-3-yl)ethylideneamino]benzenesulfonamide
CID 135735429
N-[2-[2-[(4-bromophenyl)-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1H-indol-2-yl]methyl]-1H-indol-3-yl]ethyl]-4-chlorobenzenesulfonamide
CID 145949171
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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide (CID 139039349) is N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is HGUJTFFQRFPSRB-DKHSGRLGSA-N. The full InChI is InChI=1S/2C22H19BrN2O2S/c2*1-15-6-12-18(13-7-15)28(26,27)25-22(16-8-10-17(23)11-9-16)20-14-24-21-5-3-2-4-19(20)21/h2*2-14,22,24-25H,1H3/t2*22-/m00/s1.
What are the key properties of N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 910.75 g/mol, XLogP of 10.61, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-bromophenyl)-(1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139039349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).