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

C16H15BrN2O2S — CID 169029436

IUPACN-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2c[nH]c3cccc(Br)c23)cc1
InChIInChI=1S/C16H15BrN2O2S/c1-11-5-7-13(8-6-11)22(20,21)19-10-12-9-18-15-4-2-3-14(17)16(12)15/h2-9,18-19H,10H2,1H3
InChIKeyGLEXUAYPCNUDKB-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.72
Rot. Bonds4

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

N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 169029436) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID169029436
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC NameN-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2c[nH]c3cccc(Br)c23)cc1
InChIInChI=1S/C16H15BrN2O2S/c1-11-5-7-13(8-6-11)22(20,21)19-10-12-9-18-15-4-2-3-14(17)16(12)15/h2-9,18-19H,10H2,1H3
InChIKeyGLEXUAYPCNUDKB-UHFFFAOYSA-N
XLogP3.72
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[[4-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide
CID 89489091
N-[(3-chloro-2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 58009712
N-[(2-bromophenyl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 61414020
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-[(7-methyl-1H-indol-3-yl)methyl]benzenesulfonamide
CID 169029481
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3477132
4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324590
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide (CID 169029436) is N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2c[nH]c3cccc(Br)c23)cc1.
What is the InChIKey of N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is GLEXUAYPCNUDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-11-5-7-13(8-6-11)22(20,21)19-10-12-9-18-15-4-2-3-14(17)16(12)15/h2-9,18-19H,10H2,1H3.
What are the key properties of N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide?
N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169029436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).