4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine

C15H14N2O3S — CID 44413494

IUPAC4-(4-methoxyindol-1-yl)sulfonylaniline
SMILESCOC1=CC=CC2=C1C=CN2S(=O)(=O)C3=CC=C(C=C3)N
InChIInChI=1S/C15H14N2O3S/c1-20-15-4-2-3-14-13(15)9-10-17(14)21(18,19)12-7-5-11(16)6-8-12/h2-10H,16H2,1H3
InChIKeyITHFAYACRWTMMR-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.50
Rot. Bonds3

About 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine

4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine (PubChem CID 44413494) has the molecular formula C15H14N2O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(4-methoxyindol-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine
PubChem CID44413494
Molecular FormulaC15H14N2O3S
Molecular Weight302.40 g/mol
Exact Mass302.07
IUPAC Name4-(4-methoxyindol-1-yl)sulfonylaniline
SMILESCOC1=CC=CC2=C1C=CN2S(=O)(=O)C3=CC=C(C=C3)N
InChIInChI=1S/C15H14N2O3S/c1-20-15-4-2-3-14-13(15)9-10-17(14)21(18,19)12-7-5-11(16)6-8-12/h2-10H,16H2,1H3
InChIKeyITHFAYACRWTMMR-UHFFFAOYSA-N
XLogP2.50
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity454

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-1H-indole
CID 138363
Apricoxib
CID 9820073
4-(phenylmethoxy)-1H-indole
CID 88465
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
1H-Indole-3-ethanamine, 4-methoxy-
CID 19219
6-methoxy-1H-indole-2-sulfonamide
CID 14476490
MS-245
CID 6918542
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56663077
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine?
The IUPAC name of 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine (CID 44413494) is 4-(4-methoxyindol-1-yl)sulfonylaniline.
What is the SMILES notation for 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine?
The canonical SMILES for 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine is COC1=CC=CC2=C1C=CN2S(=O)(=O)C3=CC=C(C=C3)N.
What is the InChIKey of 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine?
The InChIKey is ITHFAYACRWTMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-20-15-4-2-3-14-13(15)9-10-17(14)21(18,19)12-7-5-11(16)6-8-12/h2-10H,16H2,1H3.
What are the key properties of 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine?
4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine has a molecular weight of 302.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine is sourced from PubChem (CID 44413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).