4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid

C14H20N2O5S2 — CID 54110613

IUPAC4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid
SMILESCCS(=O)(=O)Nc1ccc2[nH]cc(CCCCS(=O)(=O)O)c2c1
InChIInChI=1S/C14H20N2O5S2/c1-2-22(17,18)16-12-6-7-14-13(9-12)11(10-15-14)5-3-4-8-23(19,20)21/h6-7,9-10,15-16H,2-5,8H2,1H3,(H,19,20,21)
InChIKeyNGVDYTCMQOFVBP-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.14
Rot. Bonds8

About 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid

4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid (PubChem CID 54110613) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid
PubChem CID54110613
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid
SMILESCCS(=O)(=O)Nc1ccc2[nH]cc(CCCCS(=O)(=O)O)c2c1
InChIInChI=1S/C14H20N2O5S2/c1-2-22(17,18)16-12-6-7-14-13(9-12)11(10-15-14)5-3-4-8-23(19,20)21/h6-7,9-10,15-16H,2-5,8H2,1H3,(H,19,20,21)
InChIKeyNGVDYTCMQOFVBP-UHFFFAOYSA-N
XLogP2.14
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
CID 71186806
1-[3-(3-hydroxypropyl)-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 10660550
N-[3-(2-aminoethyl)-1H-indol-5-yl]naphthalene-1-sulfonamide
CID 24989478
N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride
CID 19921670
N-[2-(5-chloro-1H-indol-3-yl)ethyl]butane-1-sulfonamide
CID 113083694
3-propyl-1H-indol-5-ol
CID 15366338
5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]naphthalene-1-sulfonamide
CID 10224430
3-[5-(methylsulfonylmethyl)-1H-indol-3-yl]propan-1-ol
CID 19921664
N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]quinoline-8-sulfonamide
CID 10294044
5-chloro-N-[3-[3-(diethylamino)propyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 10300034
N-(4-oxo-3H-quinazolin-6-yl)heptane-1-sulfonamide
CID 136574524
N-(1H-indol-6-yl)ethanesulfonamide
CID 110730845

Frequently Asked Questions

What is the IUPAC name of 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid (CID 54110613) is 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid is CCS(=O)(=O)Nc1ccc2[nH]cc(CCCCS(=O)(=O)O)c2c1.
What is the InChIKey of 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid?
The InChIKey is NGVDYTCMQOFVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-2-22(17,18)16-12-6-7-14-13(9-12)11(10-15-14)5-3-4-8-23(19,20)21/h6-7,9-10,15-16H,2-5,8H2,1H3,(H,19,20,21).
What are the key properties of 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid?
4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid has a molecular weight of 360.46 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethylsulfonylamino)-1H-indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 54110613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).