4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide

C19H19BrN2O2S — CID 155532113

IUPAC4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide
SMILESC=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-2-5-16(12-14-13-21-19-7-4-3-6-18(14)19)22-25(23,24)17-10-8-15(20)9-11-17/h2-4,6-11,13,16,21-22H,1,5,12H2/t16-/m0/s1
InChIKeyREVBLTONXRAVOO-INIZCTEOSA-N
MW419.34 g/mol
LogP4.40
Rot. Bonds7

About 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide

4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide (PubChem CID 155532113) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide
PubChem CID155532113
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide
SMILESC=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-2-5-16(12-14-13-21-19-7-4-3-6-18(14)19)22-25(23,24)17-10-8-15(20)9-11-17/h2-4,6-11,13,16,21-22H,1,5,12H2/t16-/m0/s1
InChIKeyREVBLTONXRAVOO-INIZCTEOSA-N
XLogP4.40
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]-2,5-dimethylbenzenesulfonamide
CID 155515871
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
methyl (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 11794436
4-ethyl-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 25047405
4-bromo-N-[3-(1H-indol-3-yl)-1-oxo-1-(3-phenylpyrazol-1-yl)propan-2-yl]benzenesulfonamide
CID 155168771
N-hydroxy-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanamide
CID 11467131
4-cyano-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 3790571
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
CID 24916932
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
(2R)-N-hydroxy-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanamide
CID 10173762

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide (CID 155532113) is 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide is C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide?
The InChIKey is REVBLTONXRAVOO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-2-5-16(12-14-13-21-19-7-4-3-6-18(14)19)22-25(23,24)17-10-8-15(20)9-11-17/h2-4,6-11,13,16,21-22H,1,5,12H2/t16-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide?
4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide has a molecular weight of 419.34 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-(1H-indol-3-yl)pent-4-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 155532113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).