benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine

C23H20N2O6S — CID 174572790

IUPACbenzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine
SMILESNCc1cccc2c1ccn2S(=O)(=O)c1ccccc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O2S.C8H6O4/c16-11-12-5-4-8-15-14(12)9-10-17(15)20(18,19)13-6-2-1-3-7-13;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,11,16H2;1-4H,(H,9,10)(H,11,12)
InChIKeySLNOELQTUGFLOW-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.42
Rot. Bonds5

About benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine

benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine (PubChem CID 174572790) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine
PubChem CID174572790
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Namebenzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine
SMILESNCc1cccc2c1ccn2S(=O)(=O)c1ccccc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O2S.C8H6O4/c16-11-12-5-4-8-15-14(12)9-10-17(15)20(18,19)13-6-2-1-3-7-13;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,11,16H2;1-4H,(H,9,10)(H,11,12)
InChIKeySLNOELQTUGFLOW-UHFFFAOYSA-N
XLogP3.42
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(benzenesulfonyl)indol-4-yl]methanamine;hydrochloride
CID 68718223
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
1-(benzenesulfonyl)-4-chloroindole
CID 11716255
[(2R)-1-[[1-(benzenesulfonyl)indol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 24775577
methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
CID 174572774
1-(benzenesulfonyl)-4-[1-[4-[1-[1-(benzenesulfonyl)indol-4-yl]ethenyl]phenyl]ethenyl]indole
CID 71659596
1-(benzenesulfonyl)-4-benzylsulfanylindole
CID 10249146
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
CID 142772203
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
CID 142413165
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
CID 174496817
1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
CID 87547031

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine?
The IUPAC name of benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine (CID 174572790) is benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine is NCc1cccc2c1ccn2S(=O)(=O)c1ccccc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine?
The InChIKey is SLNOELQTUGFLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S.C8H6O4/c16-11-12-5-4-8-15-14(12)9-10-17(15)20(18,19)13-6-2-1-3-7-13;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,11,16H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine?
benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine has a molecular weight of 452.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;[1-(benzenesulfonyl)indol-4-yl]methanamine is sourced from PubChem (CID 174572790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).