1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide

C19H22N2O5S2 — CID 70141958

IUPAC1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide
SMILESCCCCNS(=O)(=O)c1cc2ccc(CO)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O5S2/c1-2-3-11-20-27(23,24)19-13-16-10-9-15(14-22)12-18(16)21(19)28(25,26)17-7-5-4-6-8-17/h4-10,12-13,20,22H,2-3,11,14H2,1H3
InChIKeyVHMKFHJNPZSUGG-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.45
Rot. Bonds8

About 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide

1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide (PubChem CID 70141958) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide
PubChem CID70141958
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide
SMILESCCCCNS(=O)(=O)c1cc2ccc(CO)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O5S2/c1-2-3-11-20-27(23,24)19-13-16-10-9-15(14-22)12-18(16)21(19)28(25,26)17-7-5-4-6-8-17/h4-10,12-13,20,22H,2-3,11,14H2,1H3
InChIKeyVHMKFHJNPZSUGG-UHFFFAOYSA-N
XLogP2.45
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde
CID 166815364
N-tridecylbenzenesulfonamide
CID 3514704
N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide
CID 114248709
N-nonylnaphthalene-2-sulfonamide
CID 19681387
N-butyl-2-[5-(hydroxymethyl)indol-1-yl]acetamide
CID 102912501
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
N-[3-(butylamino)propyl]-3-methylbenzenesulfonamide
CID 155203443
1-(benzenesulfonyl)-2-(1-ethylsulfanylethyl)indole
CID 14615864
N-[1-[1-ethyl-6-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 68810030
hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium
CID 171341490
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide?
The IUPAC name of 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide (CID 70141958) is 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide is CCCCNS(=O)(=O)c1cc2ccc(CO)cc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide?
The InChIKey is VHMKFHJNPZSUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-2-3-11-20-27(23,24)19-13-16-10-9-15(14-22)12-18(16)21(19)28(25,26)17-7-5-4-6-8-17/h4-10,12-13,20,22H,2-3,11,14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide?
1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide has a molecular weight of 422.53 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-butyl-6-(hydroxymethyl)indole-2-sulfonamide is sourced from PubChem (CID 70141958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).