3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid

C30H41N7O6S — CID 172777306

IUPAC3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
SMILESCN(C)CCNc1nccc(Oc2cccc3cc(C(=O)O)n(C)c23)n1.CNS(=O)(=O)c1cc(C(C)(C)C)cc(N)c1OC
InChIInChI=1S/C18H21N5O3.C12H20N2O3S/c1-22(2)10-9-20-18-19-8-7-15(21-18)26-14-6-4-5-12-11-13(17(24)25)23(3)16(12)14;1-12(2,3)8-6-9(13)11(17-5)10(7-8)18(15,16)14-4/h4-8,11H,9-10H2,1-3H3,(H,24,25)(H,19,20,21);6-7,14H,13H2,1-5H3
InChIKeyNTVFRXMPTJJYMI-UHFFFAOYSA-N
MW627.77 g/mol
LogP3.92
Rot. Bonds10

About 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid

3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid (PubChem CID 172777306) has the molecular formula C30H41N7O6S and a molecular weight of 627.77 g/mol. Its IUPAC name is 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
PubChem CID172777306
Molecular FormulaC30H41N7O6S
Molecular Weight627.77 g/mol
Exact Mass627.28
IUPAC Name3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
SMILESCN(C)CCNc1nccc(Oc2cccc3cc(C(=O)O)n(C)c23)n1.CNS(=O)(=O)c1cc(C(C)(C)C)cc(N)c1OC
InChIInChI=1S/C18H21N5O3.C12H20N2O3S/c1-22(2)10-9-20-18-19-8-7-15(21-18)26-14-6-4-5-12-11-13(17(24)25)23(3)16(12)14;1-12(2,3)8-6-9(13)11(17-5)10(7-8)18(15,16)14-4/h4-8,11H,9-10H2,1-3H3,(H,24,25)(H,19,20,21);6-7,14H,13H2,1-5H3
InChIKeyNTVFRXMPTJJYMI-UHFFFAOYSA-N
XLogP3.92
TPSA173.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid (CID 172777306) is 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid is CN(C)CCNc1nccc(Oc2cccc3cc(C(=O)O)n(C)c23)n1.CNS(=O)(=O)c1cc(C(C)(C)C)cc(N)c1OC.
What is the InChIKey of 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
The InChIKey is NTVFRXMPTJJYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.C12H20N2O3S/c1-22(2)10-9-20-18-19-8-7-15(21-18)26-14-6-4-5-12-11-13(17(24)25)23(3)16(12)14;1-12(2,3)8-6-9(13)11(17-5)10(7-8)18(15,16)14-4/h4-8,11H,9-10H2,1-3H3,(H,24,25)(H,19,20,21);6-7,14H,13H2,1-5H3.
What are the key properties of 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid?
3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid has a molecular weight of 627.77 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 172777306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).