4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide

C20H19N3O4S3 — CID 40818667

IUPAC4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19N3O4S3/c21-29(24,25)14-7-9-15(10-8-14)30(26,27)23-13-18(20-6-3-11-28-20)17-12-22-19-5-2-1-4-16(17)19/h1-12,18,22-23H,13H2,(H2,21,24,25)/t18-/m1/s1
InChIKeyVQTFQAJDCPOMQZ-GOSISDBHSA-N
MW461.59 g/mol
LogP2.99
Rot. Bonds7

About 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide

4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide (PubChem CID 40818667) has the molecular formula C20H19N3O4S3 and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide
PubChem CID40818667
Molecular FormulaC20H19N3O4S3
Molecular Weight461.59 g/mol
Exact Mass461.05
IUPAC Name4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19N3O4S3/c21-29(24,25)14-7-9-15(10-8-14)30(26,27)23-13-18(20-6-3-11-28-20)17-12-22-19-5-2-1-4-16(17)19/h1-12,18,22-23H,13H2,(H2,21,24,25)/t18-/m1/s1
InChIKeyVQTFQAJDCPOMQZ-GOSISDBHSA-N
XLogP2.99
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 2113395
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
(2S)-N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)-2-thiophen-2-ylethanamine
CID 97014263
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dimethoxybenzenesulfonamide
CID 43001237
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 17448641
2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide
CID 55366825

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide (CID 40818667) is 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
The InChIKey is VQTFQAJDCPOMQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O4S3/c21-29(24,25)14-7-9-15(10-8-14)30(26,27)23-13-18(20-6-3-11-28-20)17-12-22-19-5-2-1-4-16(17)19/h1-12,18,22-23H,13H2,(H2,21,24,25)/t18-/m1/s1.
What are the key properties of 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide has a molecular weight of 461.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 40818667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).